(3S,5R,8S,9S,10S,13R,14S,17R)-1,3,4,8,10,11,12,13,14,15,16,17-Dodecahydro-17-[(1R,3E)-5-(I(2)-D-glucopyranosyloxy)-1,5-dimethyl-3-hexen-1-yl]-4,4,13,14-tetramethyl-5,9-(epoxymethano)-2H-cyclopenta[a]phenanthren-3-yl I(2)-D-allopyranoside

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  • Identifiers

    CAS number
    333333-12-3

    Molecular formula
    C42H68O13

    SMILES
    C[C@H](C/C=C/C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C=C[C@]6([C@H]4CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)OC5)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 50.21%
    Odorless 38.89%
    Amber 31.57%
    Spicy 30.53%
    Sandalwood 28.27%
    Dry 25.4%
    Balsamic 23.1%
    Sweet 23.07%
    Cedar 21.84%
    Musk 21.8%

     

    Flavor
    Bitter 49.58%
    Fatty 26.05%
    Sweet-like 22.93%
    Cedarleaf 22.3%
    Odorless 22.22%
    Sandalwood 20.5%
    Green tea 20.5%
    Bland 20.46%
    Mentholic 20.36%
    Clary 20.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    4.45 (weak acid)

    Molecular weight
    781.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    629°C

    Flash point

    • 267.92 ˚C est.

  • Synonyms

    • DTXSID101098077
    • (3S,5R,8S,9S,10S,13R,14S,17R)-1,3,4,8,10,11,12,13,14,15,16,17-Dodecahydro-17-[(1R,3E)-5-(I(2)-D-glucopyranosyloxy)-1,5-dimethyl-3-hexen-1-yl]-4,4,13,14-tetramethyl-5,9-(epoxymethano)-2H-cyclopenta[a]phenanthren-3-yl I(2)-D-allopyranoside
    • 333333-12-3
    • 333333-12-3

  • Applications

    Given its complex steroidal glycoside structure, this compound is typically considered as a synthetic intermediate and building block for the preparation of steroidal glycosides, supporting pharmaceutical research and structure–activity studies. It may also be evaluated as a starting material for cosmetic and personal-care formulation research, where glycosylated steroid derivatives are explored for formulation compatibility and solubility considerations. In fragrance and flavor chemistry, such glycoside derivatives can be investigated as fragrance precursors or aroma modifiers. The compound can serve as an analytical reference material or as a substrate for enzymatic or chemical glycosylation studies, and may function as a formulation aid or solubility modifier in specialized formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.48
    methanol 40.77
    isopropanol 2.0
    water 0.2
    ethyl acetate 7.37
    n-propanol 4.39
    acetone 11.56
    n-butanol 2.21
    acetonitrile 4.06
    DMF 69.07
    toluene 1.82
    isobutanol 1.82
    1,4-dioxane 21.35
    methyl acetate 7.64
    THF 46.99
    2-butanone 7.59
    n-pentanol 1.87
    sec-butanol 1.34
    n-hexane 0.08
    ethylene glycol 7.47
    NMP 81.84
    cyclohexane 0.15
    DMSO 81.5
    n-butyl acetate 3.23
    n-octanol 2.28
    chloroform 16.51
    n-propyl acetate 3.46
    acetic acid 72.31
    dichloromethane 15.47
    cyclohexanone 12.35
    propylene glycol 6.45
    isopropyl acetate 4.24
    DMAc 60.51
    2-ethoxyethanol 21.08
    isopentanol 1.37
    n-heptane 0.13
    ethyl formate 8.41
    1,2-dichloroethane 6.49
    n-hexanol 1.86
    2-methoxyethanol 45.07
    isobutyl acetate 2.0
    tetrachloromethane 2.06
    n-pentyl acetate 5.9
    transcutol 29.13
    n-heptanol 2.9
    ethylbenzene 0.79
    MIBK 3.22
    2-propoxyethanol 23.76
    tert-butanol 1.69
    MTBE 1.71
    2-butoxyethanol 16.86
    propionic acid 10.67
    o-xylene 1.2
    formic acid 62.92
    diethyl ether 2.91
    m-xylene 1.26
    p-xylene 0.88
    chlorobenzene 2.89
    dimethyl carbonate 15.85
    n-octane 0.08
    formamide 48.99
    cyclopentanone 29.04
    2-pentanone 5.83
    anisole 3.69
    cyclopentyl methyl ether 8.15
    gamma-butyrolactone 45.98
    1-methoxy-2-propanol 23.27
    pyridine 14.51
    3-pentanone 5.08
    furfural 43.16
    n-dodecane 0.05
    diethylene glycol 24.6
    diisopropyl ether 0.65
    tert-amyl alcohol 1.47
    acetylacetone 17.1
    n-hexadecane 0.07
    acetophenone 5.94
    methyl propionate 10.83
    isopentyl acetate 2.86
    trichloroethylene 23.25
    n-nonanol 2.4
    cyclohexanol 1.83
    benzyl alcohol 4.84
    2-ethylhexanol 1.01
    isooctanol 2.0
    dipropyl ether 2.14
    1,2-dichlorobenzene 3.15
    ethyl lactate 5.63
    propylene carbonate 16.81
    n-methylformamide 38.21
    2-pentanol 0.98
    n-pentane 0.09
    1-propoxy-2-propanol 10.3
    1-methoxy-2-propyl acetate 11.15
    2-(2-methoxypropoxy) propanol 10.34
    mesitylene 0.66
    ε-caprolactone 15.92
    p-cymene 0.69
    epichlorohydrin 39.33
    1,1,1-trichloroethane 4.13
    2-aminoethanol 12.06
    morpholine-4-carbaldehyde 82.07
    sulfolane 80.0
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 8.82
    n-hexyl acetate 5.83
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 15.48
    sec-butyl acetate 2.04
    tert-butyl acetate 4.38
    decalin 0.1
    glycerin 21.99
    diglyme 31.53
    acrylic acid 21.38
    isopropyl myristate 1.36
    n-butyric acid 11.56
    acetyl acetate 10.26
    di(2-ethylhexyl) phthalate 3.0
    ethyl propionate 3.59
    nitromethane 83.91
    1,2-diethoxyethane 5.71
    benzonitrile 3.41
    trioctyl phosphate 2.12
    1-bromopropane 1.65
    gamma-valerolactone 81.46
    n-decanol 1.29
    triethyl phosphate 2.56
    4-methyl-2-pentanol 0.77
    propionitrile 2.63
    vinylene carbonate 21.48
    1,1,2-trichlorotrifluoroethane 61.71
    DMS 7.53
    cumene 0.53
    2-octanol 1.36
    2-hexanone 2.98
    octyl acetate 2.59
    limonene 0.93
    1,2-dimethoxyethane 20.53
    ethyl orthosilicate 2.27
    tributyl phosphate 1.74
    diacetone alcohol 9.23
    N,N-dimethylaniline 2.88
    acrylonitrile 6.63
    aniline 3.49
    1,3-propanediol 12.31
    bromobenzene 2.59
    dibromomethane 6.3
    1,1,2,2-tetrachloroethane 14.23
    2-methyl-cyclohexyl acetate 3.24
    tetrabutyl urea 2.78
    diisobutyl methanol 0.58
    2-phenylethanol 4.8
    styrene 0.92
    dioctyl adipate 3.32
    dimethyl sulfate 33.53
    ethyl butyrate 3.04
    methyl lactate 18.22
    butyl lactate 7.12
    diethyl carbonate 2.21
    propanediol butyl ether 14.18
    triethyl orthoformate 3.3
    p-tert-butyltoluene 0.71
    methyl 4-tert-butylbenzoate 9.97
    morpholine 24.5
    tert-butylamine 0.51
    n-dodecanol 0.72
    dimethoxymethane 43.19
    ethylene carbonate 13.5
    cyrene 21.31
    2-ethoxyethyl acetate 14.96
    2-ethylhexyl acetate 2.16
    1,2,4-trichlorobenzene 5.25
    4-methylpyridine 7.29
    dibutyl ether 1.16
    2,6-dimethyl-4-heptanol 0.58
    DEF 12.04
    dimethyl isosorbide 20.07
    tetrachloroethylene 11.13
    eugenol 10.18
    triacetin 13.48
    span 80 10.23
    1,4-butanediol 4.51
    1,1-dichloroethane 3.7
    2-methyl-1-pentanol 1.2
    methyl formate 33.13
    2-methyl-1-butanol 1.42
    n-decane 0.14
    butyronitrile 1.92
    3,7-dimethyl-1-octanol 1.29
    1-chlorooctane 0.74
    1-chlorotetradecane 0.21
    n-nonane 0.11
    undecane 0.08
    tert-butylcyclohexane 0.08
    cyclooctane 0.09
    cyclopentanol 4.03
    tetrahydropyran 6.7
    tert-amyl methyl ether 1.71
    2,5,8-trioxanonane 18.12
    1-hexene 0.28
    2-isopropoxyethanol 8.89
    2,2,2-trifluoroethanol 29.85
    methyl butyrate 4.55

    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