Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-

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  • Identifiers

    CAS number
    56857-65-9

    Molecular formula
    C33H52O9

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.46%
    Woody 42.21%
    Spicy 33.79%
    Mint 29.06%
    Cooling 27.18%
    Herbal 23.99%
    Sweet 23.58%
    Balsamic 21.25%
    Fresh 19.9%
    Amber 19.79%

     

    Flavor
    Bitter 52.41%
    Fatty 39.13%
    Sweet-like 24.41%
    Metallic 24.12%
    Cedarleaf 22.68%
    Sweet 21.95%
    Cauliflower 21.5%
    Alkaline 21.48%
    Beet 21.25%
    Mentholic 21.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.28 (weak acid)

    Molecular weight
    592.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    170°C

    Flash point

    • 231.67 ˚C est.

  • Synonyms

    • Agavoside A
    • 56857-65-9
    • Agavosid A
    • CHEBI:2513
    • (25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside
    • Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
    • RefChem:1099001
    • (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
    • agovoside A
    • orb1698689
    • SCHEMBL8743352
    • DTXSID30972281
    • 12-Oxospirostan-3-yl hexopyranoside
    • AKOS040750192
    • NS00094581
    • C08885
    • Q27105696
    • 56857-65-9

  • Applications

    Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)- (CAS 56857-65-9) is primarily used as a pharmaceutical intermediate and building block for steroidal drug synthesis, often serving as a starting material for semi-synthetic steroids. It is also explored in glycosylation and medicinal chemistry research as a glycoside scaffold to enable enzymatic or chemical glycosylation steps and to access steroid glycoside derivatives. In pharmaceutical development, it may be evaluated as a precursor for steroid hormones or other bioactive steroid scaffolds. In analytical and process development, it can be used as reference material or intermediate for method development and quality control. In chemical research and development within cosmetics or personal care, it can be considered for exploration as a glycoside-containing building block in formulation science; and in industrial manufacturing, it may serve as a specialized steroidal glycoside intermediate for multi-step synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.68
    methanol 17.14
    isopropanol 1.12
    water 0.18
    ethyl acetate 4.55
    n-propanol 2.63
    acetone 10.93
    n-butanol 1.75
    acetonitrile 2.95
    DMF 28.25
    toluene 2.01
    isobutanol 1.08
    1,4-dioxane 17.35
    methyl acetate 4.36
    THF 45.28
    2-butanone 5.64
    n-pentanol 1.64
    sec-butanol 0.61
    n-hexane 0.04
    ethylene glycol 3.4
    NMP 40.89
    cyclohexane 0.09
    DMSO 52.2
    n-butyl acetate 2.41
    n-octanol 1.8
    chloroform 10.96
    n-propyl acetate 2.56
    acetic acid 39.82
    dichloromethane 9.71
    cyclohexanone 14.23
    propylene glycol 2.22
    isopropyl acetate 3.41
    DMAc 34.84
    2-ethoxyethanol 15.2
    isopentanol 1.13
    n-heptane 0.07
    ethyl formate 5.84
    1,2-dichloroethane 4.58
    n-hexanol 1.48
    2-methoxyethanol 27.83
    isobutyl acetate 1.83
    tetrachloromethane 1.43
    n-pentyl acetate 5.38
    transcutol 28.3
    n-heptanol 2.49
    ethylbenzene 0.76
    MIBK 3.37
    2-propoxyethanol 17.96
    tert-butanol 0.8
    MTBE 0.81
    2-butoxyethanol 15.56
    propionic acid 5.53
    o-xylene 1.09
    formic acid 27.34
    diethyl ether 1.64
    m-xylene 1.37
    p-xylene 0.86
    chlorobenzene 3.23
    dimethyl carbonate 8.97
    n-octane 0.04
    formamide 26.06
    cyclopentanone 30.1
    2-pentanone 5.54
    anisole 3.73
    cyclopentyl methyl ether 6.43
    gamma-butyrolactone 35.88
    1-methoxy-2-propanol 12.37
    pyridine 14.72
    3-pentanone 3.75
    furfural 37.21
    n-dodecane 0.04
    diethylene glycol 16.36
    diisopropyl ether 0.43
    tert-amyl alcohol 0.58
    acetylacetone 16.98
    n-hexadecane 0.05
    acetophenone 6.07
    methyl propionate 5.8
    isopentyl acetate 2.49
    trichloroethylene 15.01
    n-nonanol 2.11
    cyclohexanol 1.4
    benzyl alcohol 5.37
    2-ethylhexanol 0.8
    isooctanol 1.73
    dipropyl ether 1.29
    1,2-dichlorobenzene 3.17
    ethyl lactate 3.81
    propylene carbonate 12.4
    n-methylformamide 18.69
    2-pentanol 0.63
    n-pentane 0.04
    1-propoxy-2-propanol 7.29
    1-methoxy-2-propyl acetate 8.22
    2-(2-methoxypropoxy) propanol 8.85
    mesitylene 0.71
    ε-caprolactone 14.05
    p-cymene 0.64
    epichlorohydrin 31.99
    1,1,1-trichloroethane 2.91
    2-aminoethanol 5.89
    morpholine-4-carbaldehyde 52.31
    sulfolane 56.48
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 6.54
    n-hexyl acetate 5.74
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 14.95
    sec-butyl acetate 1.65
    tert-butyl acetate 3.65
    decalin 0.08
    glycerin 9.4
    diglyme 28.85
    acrylic acid 11.37
    isopropyl myristate 1.45
    n-butyric acid 8.6
    acetyl acetate 7.88
    di(2-ethylhexyl) phthalate 3.27
    ethyl propionate 2.39
    nitromethane 46.52
    1,2-diethoxyethane 4.33
    benzonitrile 4.33
    trioctyl phosphate 2.09
    1-bromopropane 1.01
    gamma-valerolactone 77.05
    n-decanol 1.12
    triethyl phosphate 1.89
    4-methyl-2-pentanol 0.6
    propionitrile 2.03
    vinylene carbonate 16.34
    1,1,2-trichlorotrifluoroethane 38.16
    DMS 5.42
    cumene 0.53
    2-octanol 0.94
    2-hexanone 3.02
    octyl acetate 2.63
    limonene 0.7
    1,2-dimethoxyethane 16.66
    ethyl orthosilicate 1.68
    tributyl phosphate 1.7
    diacetone alcohol 7.05
    N,N-dimethylaniline 2.54
    acrylonitrile 4.93
    aniline 3.86
    1,3-propanediol 8.21
    bromobenzene 2.75
    dibromomethane 4.14
    1,1,2,2-tetrachloroethane 8.76
    2-methyl-cyclohexyl acetate 2.94
    tetrabutyl urea 2.85
    diisobutyl methanol 0.49
    2-phenylethanol 5.61
    styrene 0.95
    dioctyl adipate 3.52
    dimethyl sulfate 17.83
    ethyl butyrate 2.28
    methyl lactate 9.22
    butyl lactate 6.01
    diethyl carbonate 1.61
    propanediol butyl ether 11.25
    triethyl orthoformate 2.43
    p-tert-butyltoluene 0.64
    methyl 4-tert-butylbenzoate 9.05
    morpholine 18.0
    tert-butylamine 0.27
    n-dodecanol 0.61
    dimethoxymethane 24.18
    ethylene carbonate 11.13
    cyrene 16.89
    2-ethoxyethyl acetate 12.16
    2-ethylhexyl acetate 1.81
    1,2,4-trichlorobenzene 4.81
    4-methylpyridine 8.18
    dibutyl ether 0.93
    2,6-dimethyl-4-heptanol 0.49
    DEF 8.04
    dimethyl isosorbide 17.24
    tetrachloroethylene 7.95
    eugenol 9.62
    triacetin 9.73
    span 80 8.79
    1,4-butanediol 3.31
    1,1-dichloroethane 2.37
    2-methyl-1-pentanol 1.05
    methyl formate 16.37
    2-methyl-1-butanol 0.94
    n-decane 0.09
    butyronitrile 1.7
    3,7-dimethyl-1-octanol 1.15
    1-chlorooctane 0.54
    1-chlorotetradecane 0.17
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.05
    cyclooctane 0.06
    cyclopentanol 2.65
    tetrahydropyran 5.52
    tert-amyl methyl ether 0.79
    2,5,8-trioxanonane 17.53
    1-hexene 0.18
    2-isopropoxyethanol 6.79
    2,2,2-trifluoroethanol 15.2
    methyl butyrate 3.38

    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