Neoruscogenin

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  • Identifiers

    CAS number
    17676-33-4

    Molecular formula
    C27H40O4

    SMILES
    C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 59.74%
    Spicy 40.4%
    Herbal 34.19%
    Sweet 31.3%
    Balsamic 29.4%
    Earthy 29.24%
    Fresh 28.25%
    Amber 26.6%
    Mint 26.15%
    Floral 26.11%

     

    Flavor
    Bitter 58.42%
    Fatty 30.74%
    Earthy 25.58%
    Spicy 24.01%
    Cedarleaf 23.33%
    Fruity 22.72%
    Beet 22.23%
    Alkaline 21.99%
    Patchouli 21.98%
    Soil 21.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    6.52 (neutral)

    Molecular weight
    428.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    130°C

    Flash point

    • 218.42 ˚C est.

  • Synonyms

    • Neoruscogenin
    • 17676-33-4
    • 25(27)-Dehydroruscogenin
    • Spirosta-5,25(27)-diene-1,3-diol, (1beta,3beta)-
    • Spirosta-5,25(27)-diene-1beta,3beta-diol
    • D4E4KC2TUK
    • (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
    • (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14,16-diol
    • RefChem:832349
    • 1 beta,3 beta,25S-spirosta-5,25(27)-diene-1,3-diol
    • 241-660-1
    • delta5-Convallamarogenin
    • C27H40O4
    • MFCD00210534
    • Spirosta-5,25(27)-dien-1beta,3beta-diol
    • Spirosta-5,25(27)-diene-1?,3?-diol; (1?,3?)-Spirosta-5,25(27)-diene-1,3-diol; 25(27)-Dehydroruscogenin;
    • EINECS 241-660-1
    • Spirosta-5,25(27)-diene-1,3-diol, (1b,3b)-
    • Neoruscogenin (Standard)
    • UNII-D4E4KC2TUK
    • orb1303398
    • SCHEMBL29518405
    • HY-N2253R
    • ALTRINCJVPIQNK-NHIXJPGBSA-N
    • CHEBI:228892
    • Spirosta-5,25(27)-diene-1,3-diol, (1.beta.,3.beta.)-
    • HY-N2253
    • LMST01080048
    • s2654
    • EBC-616268
    • FN09564
    • AC-34907
    • DA-48630
    • MS-27595
    • CS-0019582
    • (1beta,3beta)-Spirosta-5,25(27)-dien-1,3-diol
    • (1|_,3|_)-Spirosta-5,25(27)-diene-1,3-diol
    • Spirosta-5,25(27)-diene-1,3-diol, (1|A,3|A)-
    • (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol
    • (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-14,16-diol
    • 17676-33-4

  • Applications

    Neoruscogenin (CAS 17676-33-4) is a steroidal sapogenin (the aglycone of saponins), regarded as an intermediate and scaffold for the synthesis of steroidal and triterpenoid derivatives. In pharmaceutical manufacturing, it often serves as a building block for semi-synthetic steroids and related derivatives. In industrial chemical production, it is used as a starting material to prepare functionalized derivatives of the aglycone. In cosmetics and personal care, it is explored as a natural-product–derived scaffold for cosmetic ingredient development, subject to formulation limits. In research and development, it is used as a precursor for libraries of steroidal/triterpenoid compounds to explore structure-activity relationships and to develop synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.09
    methanol 13.57
    isopropanol 7.35
    water 0.26
    ethyl acetate 15.98
    n-propanol 13.36
    acetone 23.27
    n-butanol 17.23
    acetonitrile 22.8
    DMF 38.71
    toluene 20.83
    isobutanol 8.9
    1,4-dioxane 37.23
    methyl acetate 11.04
    THF 95.62
    2-butanone 17.31
    n-pentanol 12.45
    sec-butanol 2.28
    n-hexane 0.28
    ethylene glycol 3.28
    NMP 39.88
    cyclohexane 0.71
    DMSO 39.33
    n-butyl acetate 16.16
    n-octanol 7.89
    chloroform 58.77
    n-propyl acetate 12.1
    acetic acid 26.22
    dichloromethane 35.72
    cyclohexanone 42.56
    propylene glycol 3.01
    isopropyl acetate 17.29
    DMAc 40.87
    2-ethoxyethanol 30.16
    isopentanol 14.04
    n-heptane 0.46
    ethyl formate 12.52
    1,2-dichloroethane 19.31
    n-hexanol 15.0
    2-methoxyethanol 41.98
    isobutyl acetate 13.78
    tetrachloromethane 7.39
    n-pentyl acetate 20.52
    transcutol 74.76
    n-heptanol 14.5
    ethylbenzene 5.88
    MIBK 21.39
    2-propoxyethanol 58.04
    tert-butanol 5.55
    MTBE 3.84
    2-butoxyethanol 43.74
    propionic acid 10.54
    o-xylene 8.39
    formic acid 13.92
    diethyl ether 8.92
    m-xylene 14.57
    p-xylene 7.42
    chlorobenzene 23.36
    dimethyl carbonate 16.65
    n-octane 0.18
    formamide 20.35
    cyclopentanone 54.63
    2-pentanone 22.73
    anisole 18.54
    cyclopentyl methyl ether 24.45
    gamma-butyrolactone 50.0
    1-methoxy-2-propanol 37.22
    pyridine 48.05
    3-pentanone 15.59
    furfural 51.61
    n-dodecane 0.2
    diethylene glycol 35.36
    diisopropyl ether 3.26
    tert-amyl alcohol 2.35
    acetylacetone 34.46
    n-hexadecane 0.25
    acetophenone 22.79
    methyl propionate 17.07
    isopentyl acetate 19.65
    trichloroethylene 49.15
    n-nonanol 9.96
    cyclohexanol 8.3
    benzyl alcohol 22.19
    2-ethylhexanol 8.54
    isooctanol 11.97
    dipropyl ether 8.71
    1,2-dichlorobenzene 21.54
    ethyl lactate 12.59
    propylene carbonate 24.05
    n-methylformamide 23.45
    2-pentanol 5.11
    n-pentane 0.39
    1-propoxy-2-propanol 32.42
    1-methoxy-2-propyl acetate 34.09
    2-(2-methoxypropoxy) propanol 28.39
    mesitylene 7.11
    ε-caprolactone 33.8
    p-cymene 5.58
    epichlorohydrin 57.3
    1,1,1-trichloroethane 15.16
    2-aminoethanol 8.95
    morpholine-4-carbaldehyde 59.07
    sulfolane 51.74
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 17.86
    n-hexyl acetate 20.84
    isooctane 0.34
    2-(2-butoxyethoxy)ethanol 40.6
    sec-butyl acetate 9.72
    tert-butyl acetate 18.34
    decalin 0.63
    glycerin 10.95
    diglyme 69.88
    acrylic acid 14.01
    isopropyl myristate 8.65
    n-butyric acid 27.49
    acetyl acetate 19.76
    di(2-ethylhexyl) phthalate 14.67
    ethyl propionate 12.06
    nitromethane 45.15
    1,2-diethoxyethane 16.83
    benzonitrile 27.15
    trioctyl phosphate 10.22
    1-bromopropane 7.92
    gamma-valerolactone 92.02
    n-decanol 6.02
    triethyl phosphate 9.7
    4-methyl-2-pentanol 6.71
    propionitrile 18.77
    vinylene carbonate 33.83
    1,1,2-trichlorotrifluoroethane 40.58
    DMS 14.75
    cumene 4.53
    2-octanol 5.26
    2-hexanone 14.3
    octyl acetate 11.5
    limonene 5.35
    1,2-dimethoxyethane 39.48
    ethyl orthosilicate 10.04
    tributyl phosphate 9.2
    diacetone alcohol 23.37
    N,N-dimethylaniline 12.67
    acrylonitrile 27.31
    aniline 22.81
    1,3-propanediol 20.55
    bromobenzene 22.97
    dibromomethane 21.51
    1,1,2,2-tetrachloroethane 33.61
    2-methyl-cyclohexyl acetate 17.11
    tetrabutyl urea 13.3
    diisobutyl methanol 5.43
    2-phenylethanol 29.39
    styrene 7.1
    dioctyl adipate 15.38
    dimethyl sulfate 23.08
    ethyl butyrate 13.89
    methyl lactate 17.91
    butyl lactate 20.9
    diethyl carbonate 9.93
    propanediol butyl ether 24.77
    triethyl orthoformate 14.57
    p-tert-butyltoluene 5.04
    methyl 4-tert-butylbenzoate 28.74
    morpholine 38.79
    tert-butylamine 2.72
    n-dodecanol 3.56
    dimethoxymethane 52.76
    ethylene carbonate 27.77
    cyrene 33.14
    2-ethoxyethyl acetate 31.95
    2-ethylhexyl acetate 14.62
    1,2,4-trichlorobenzene 26.82
    4-methylpyridine 36.72
    dibutyl ether 5.03
    2,6-dimethyl-4-heptanol 5.43
    DEF 20.73
    dimethyl isosorbide 47.96
    tetrachloroethylene 25.73
    eugenol 33.55
    triacetin 24.58
    span 80 23.75
    1,4-butanediol 9.21
    1,1-dichloroethane 13.93
    2-methyl-1-pentanol 9.52
    methyl formate 16.78
    2-methyl-1-butanol 8.17
    n-decane 0.43
    butyronitrile 19.07
    3,7-dimethyl-1-octanol 7.95
    1-chlorooctane 2.64
    1-chlorotetradecane 0.93
    n-nonane 0.3
    undecane 0.28
    tert-butylcyclohexane 0.47
    cyclooctane 0.39
    cyclopentanol 8.85
    tetrahydropyran 23.06
    tert-amyl methyl ether 3.35
    2,5,8-trioxanonane 45.47
    1-hexene 1.53
    2-isopropoxyethanol 20.54
    2,2,2-trifluoroethanol 13.55
    methyl butyrate 14.75

    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