Solasodine

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  • Identifiers

    CAS number
    126-17-0

    Molecular formula
    C27H43NO2

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.09%
    Spicy 38.88%
    Earthy 33.02%
    Floral 31.66%
    Animal 31.51%
    Amber 31.19%
    Fruity 30.61%
    Herbal 29.84%
    Fresh 29.47%
    Sweet 28.69%

     

    Flavor
    Bitter 35.13%
    Earthy 34.29%
    Fruity 33.35%
    Fruit 29.74%
    Sweet 28.33%
    Herbal 27.95%
    Spicy 26.82%
    Herb 26.38%
    Fatty 25.08%
    Alkaline 23.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    6.97 (neutral)

    Molecular weight
    413.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    275°C

    Melting point expt.

    • 200-202 °C

    Flash point

    • 206.95 ˚C est.

    Solubility expt.

    • FREELY SOL IN BENZENE, PYRIDINE, AND CHLOROFORM; MODERATELY SOL IN ALC, METHANOL, AND ACETONE; SLIGHTLY SOL IN WATER; PRACTICALLY INSOL IN ETHER
    • SOL IN DIOXANE

  • Synonyms

    • solasodine
    • 126-17-0
    • Purapuridine
    • Solanidine-S
    • Solancarpidine
    • Solasodin
    • Solasod-5-en-3beta-ol
    • L40Y453Y96
    • Salasodine
    • Salasdine
    • CHEBI:9190
    • (3beta,22alpha,25R)-spirosol-5-en-3-ol
    • DTXSID101030558
    • NSC-178260
    • Spirosol-5-en-3-ol, (3beta,22alpha,25R)-
    • delta5-20Betaf,22alphaf,25alphaf,27-azaspirosten-3beta-ol
    • NSC-179187
    • (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
    • (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-ol
    • RefChem:184222
    • DTXCID901515643
    • 204-774-2
    • 5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-ol
    • (22R,25R)-spirosol-5-en-3beta-ol
    • MFCD00037844
    • (4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol
    • NSC178260
    • Solasod-5-en-3-beta-ol
    • Solancarpine
    • Spirosol-5-en-3-ol, (3.beta.,22.alpha.,25R)-
    • Solanearpidine
    • (-)-Solasodine
    • NSC 179187
    • Solasod-5-en-3.beta.-ol
    • SR-01000814832
    • Solancarpidine;
    • Purapuridine;
    • Purapuridine;Solancarpidine;Solasodin
    • Solanidine S;
    • NSC 178260
    • SOLASADINE
    • SOLASODINE [MI]
    • Prestwick3_000663
    • SOLASODINE [WHO-DD]
    • BSPBio_000725
    • MLS001164064
    • SCHEMBL456185
    • BPBio1_000799
    • CHEMBL518252
    • orb1303271
    • Solasodine - Bio-X trade mark
    • UNII-L40Y453Y96
    • HSDB 3538
    • MSK3003
    • KWVISVAMQJWJSZ-VKROHFNGSA-N
    • HMS2097E07
    • HMS2862C06
    • HY-N0068
    • EINECS 204-774-2
    • AKOS015969707
    • CS-1651
    • EBC-618395
    • OS73940
    • BRN 0094578
    • NCGC00179461-01
    • (25R)-22alpha-spirosol-5-en-3beta-ol
    • BS300158
    • SMR000539436
    • SY231499
    • AB00513879
    • NS00041398
    • 126S170
    • 4-27-00-02000 (Beilstein Handbook Reference)
    • Q740439
    • SR-01000814832-3
    • SR-01000814832-4
    • (2R,5'R)-5'-tetramethylspiro[[?]-2,2'-piperidine]ol
    • (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-OL
    • (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-16-ol
    • (2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol
    • (2S,2'R,4aR,4bS,5'R,6aS,6bR,7S,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-ol
    • 126-17-0

  • Applications

    Solasodine (CAS 126-17-0) is primarily used as a raw material and building block in the manufacture of steroidal drug intermediates; it serves as a starting point for the production of steroidal sapogenins and glycosides derived from Solanaceae alkaloids, feeding pharmaceutical synthesis. It is also employed in chemical research as a key reference compound for steroidal alkaloid chemistry and structure–activity studies, and may be further transformed to derivatives for specialty chemicals. In industrial settings, solasodine is handled as a precursor for process development and scale-up of steroidal intermediates, under appropriate regulatory controls. Additionally, it is used as an analytical reference material in natural product research to support method development and quality assessment.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.94
    methanol 6.45
    isopropanol 4.51
    water 0.52
    ethyl acetate 14.53
    n-propanol 9.44
    acetone 13.91
    n-butanol 14.75
    acetonitrile 12.24
    DMF 13.48
    toluene 22.42
    isobutanol 7.42
    1,4-dioxane 28.01
    methyl acetate 9.15
    THF 37.76
    2-butanone 13.73
    n-pentanol 13.74
    sec-butanol 1.92
    n-hexane 0.49
    ethylene glycol 2.09
    NMP 29.52
    cyclohexane 1.18
    DMSO 12.23
    n-butyl acetate 20.33
    n-octanol 10.72
    chloroform 54.29
    n-propyl acetate 13.81
    acetic acid 15.32
    dichloromethane 30.37
    cyclohexanone 37.9
    propylene glycol 1.9
    isopropyl acetate 16.2
    DMAc 27.16
    2-ethoxyethanol 24.73
    isopentanol 13.75
    n-heptane 0.82
    ethyl formate 10.14
    1,2-dichloroethane 17.01
    n-hexanol 17.97
    2-methoxyethanol 22.15
    isobutyl acetate 16.51
    tetrachloromethane 9.57
    n-pentyl acetate 25.8
    transcutol 72.78
    n-heptanol 18.54
    ethylbenzene 7.86
    MIBK 19.96
    2-propoxyethanol 49.28
    tert-butanol 3.55
    MTBE 3.84
    2-butoxyethanol 46.57
    propionic acid 8.21
    o-xylene 11.71
    formic acid 7.83
    diethyl ether 8.31
    m-xylene 17.55
    p-xylene 10.61
    chlorobenzene 26.14
    dimethyl carbonate 11.17
    n-octane 0.33
    formamide 10.84
    cyclopentanone 34.53
    2-pentanone 19.69
    anisole 19.56
    cyclopentyl methyl ether 19.78
    gamma-butyrolactone 33.55
    1-methoxy-2-propanol 20.34
    pyridine 38.04
    3-pentanone 15.82
    furfural 38.53
    n-dodecane 0.4
    diethylene glycol 24.61
    diisopropyl ether 4.02
    tert-amyl alcohol 2.17
    acetylacetone 24.28
    n-hexadecane 0.5
    acetophenone 24.92
    methyl propionate 14.14
    isopentyl acetate 24.46
    trichloroethylene 41.27
    n-nonanol 13.62
    cyclohexanol 8.89
    benzyl alcohol 21.44
    2-ethylhexanol 12.51
    isooctanol 15.64
    dipropyl ether 10.59
    1,2-dichlorobenzene 24.67
    ethyl lactate 12.45
    propylene carbonate 20.53
    n-methylformamide 11.58
    2-pentanol 5.12
    n-pentane 0.61
    1-propoxy-2-propanol 30.1
    1-methoxy-2-propyl acetate 35.42
    2-(2-methoxypropoxy) propanol 29.82
    mesitylene 9.29
    ε-caprolactone 32.79
    p-cymene 8.46
    epichlorohydrin 35.05
    1,1,1-trichloroethane 16.48
    2-aminoethanol 5.87
    morpholine-4-carbaldehyde 41.46
    sulfolane 31.49
    2,2,4-trimethylpentane 0.45
    2-methyltetrahydrofuran 13.6
    n-hexyl acetate 25.61
    isooctane 0.6
    2-(2-butoxyethoxy)ethanol 42.39
    sec-butyl acetate 11.75
    tert-butyl acetate 15.95
    decalin 1.15
    glycerin 6.27
    diglyme 67.58
    acrylic acid 10.02
    isopropyl myristate 11.37
    n-butyric acid 22.71
    acetyl acetate 16.72
    di(2-ethylhexyl) phthalate 17.53
    ethyl propionate 13.14
    nitromethane 23.69
    1,2-diethoxyethane 19.13
    benzonitrile 25.67
    trioctyl phosphate 12.31
    1-bromopropane 8.39
    gamma-valerolactone 66.24
    n-decanol 8.68
    triethyl phosphate 11.44
    4-methyl-2-pentanol 7.36
    propionitrile 13.48
    vinylene carbonate 27.66
    1,1,2-trichlorotrifluoroethane 31.52
    DMS 15.5
    cumene 6.76
    2-octanol 7.35
    2-hexanone 15.45
    octyl acetate 14.95
    limonene 7.94
    1,2-dimethoxyethane 26.48
    ethyl orthosilicate 12.59
    tributyl phosphate 11.04
    diacetone alcohol 17.06
    N,N-dimethylaniline 14.17
    acrylonitrile 16.78
    aniline 22.42
    1,3-propanediol 13.01
    bromobenzene 26.43
    dibromomethane 20.82
    1,1,2,2-tetrachloroethane 29.72
    2-methyl-cyclohexyl acetate 20.48
    tetrabutyl urea 15.4
    diisobutyl methanol 7.29
    2-phenylethanol 30.92
    styrene 9.21
    dioctyl adipate 17.56
    dimethyl sulfate 14.59
    ethyl butyrate 16.96
    methyl lactate 11.97
    butyl lactate 23.65
    diethyl carbonate 11.83
    propanediol butyl ether 23.89
    triethyl orthoformate 17.92
    p-tert-butyltoluene 7.43
    methyl 4-tert-butylbenzoate 30.56
    morpholine 26.82
    tert-butylamine 2.53
    n-dodecanol 5.4
    dimethoxymethane 24.78
    ethylene carbonate 24.23
    cyrene 31.18
    2-ethoxyethyl acetate 36.15
    2-ethylhexyl acetate 20.66
    1,2,4-trichlorobenzene 29.29
    4-methylpyridine 33.53
    dibutyl ether 6.87
    2,6-dimethyl-4-heptanol 7.29
    DEF 18.08
    dimethyl isosorbide 44.19
    tetrachloroethylene 24.9
    eugenol 36.68
    triacetin 27.76
    span 80 25.65
    1,4-butanediol 7.49
    1,1-dichloroethane 13.64
    2-methyl-1-pentanol 11.83
    methyl formate 8.09
    2-methyl-1-butanol 8.76
    n-decane 0.82
    butyronitrile 16.11
    3,7-dimethyl-1-octanol 10.6
    1-chlorooctane 4.34
    1-chlorotetradecane 1.64
    n-nonane 0.57
    undecane 0.55
    tert-butylcyclohexane 0.87
    cyclooctane 0.68
    cyclopentanol 6.71
    tetrahydropyran 18.56
    tert-amyl methyl ether 3.82
    2,5,8-trioxanonane 43.68
    1-hexene 2.26
    2-isopropoxyethanol 19.83
    2,2,2-trifluoroethanol 10.9
    methyl butyrate 14.92

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction