(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

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  • Identifiers

    CAS number
    5956-26-3

    Molecular formula
    C30H46O3

    SMILES
    C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 88.06%
    Amber 57.33%
    Sandalwood 49.35%
    Dry 49.01%
    Cedar 44.91%
    Musk 44.41%
    Vetiver 40.36%
    Powdery 39.54%
    Orris 33.41%
    Balsamic 32.17%

     

    Flavor
    Woody 68.58%
    Balsam 29.67%
    Camphor 29.14%
    Herbal 28.86%
    Wood 27.41%
    Pine 23.74%
    Sandalwood 21.77%
    Dry 21.75%
    Fir needle 21.43%
    Sweet 20.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    6.88 (neutral)

    Molecular weight
    454.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    550°C

    Flash point

    • 258.27 ˚C est.

  • Synonyms

    • 5956-26-3
    • DTXSID301313603
    • (20S,24Z)-3-Oxo-13alpha,14beta,17alpha-lanosta-8,24-dien-26-oic acid
    • 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17- tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
    • 5956-26-3

  • Applications

    The compound (Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CAS number: 5956-26-3) finds primary use as a synthetic building block in pharmaceutical chemistry and related process research. It is commonly evaluated as an intermediate for the preparation of steroid-based drugs and steroid conjugates, including prodrug designs to tailor lipophilicity and tissue penetration. In industrial settings it serves as a chiral starting material and a reference standard for method development and quality control. In cosmetics and topical formulations, its steroid-like skeleton and fatty acid linkage may be explored as an emollient or carrier component under regulatory controls. Additionally, it is used in chemical research and development as a bench reagent for stereochemical and synthetic studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.15
    methanol 8.72
    isopropanol 14.42
    water 0.01
    ethyl acetate 5.28
    n-propanol 22.22
    acetone 7.43
    n-butanol 17.36
    acetonitrile 2.12
    DMF 40.29
    toluene 9.22
    isobutanol 12.26
    1,4-dioxane 23.18
    methyl acetate 4.8
    THF 38.24
    2-butanone 10.95
    n-pentanol 10.75
    sec-butanol 8.34
    n-hexane 0.36
    ethylene glycol 1.1
    NMP 22.36
    cyclohexane 0.4
    DMSO 7.88
    n-butyl acetate 5.98
    n-octanol 3.27
    chloroform 24.22
    n-propyl acetate 4.33
    acetic acid 5.7
    dichloromethane 12.21
    cyclohexanone 16.12
    propylene glycol 3.08
    isopropyl acetate 6.11
    DMAc 30.72
    2-ethoxyethanol 17.89
    isopentanol 10.81
    n-heptane 0.26
    ethyl formate 2.82
    1,2-dichloroethane 6.89
    n-hexanol 11.47
    2-methoxyethanol 25.48
    isobutyl acetate 4.65
    tetrachloromethane 3.53
    n-pentyl acetate 8.7
    transcutol 29.25
    n-heptanol 7.13
    ethylbenzene 3.84
    MIBK 7.54
    2-propoxyethanol 45.16
    tert-butanol 8.81
    MTBE 6.57
    2-butoxyethanol 23.71
    propionic acid 5.52
    o-xylene 4.57
    formic acid 2.24
    diethyl ether 8.52
    m-xylene 5.88
    p-xylene 4.16
    chlorobenzene 7.22
    dimethyl carbonate 5.1
    n-octane 0.12
    formamide 3.45
    cyclopentanone 18.88
    2-pentanone 9.36
    anisole 9.31
    cyclopentyl methyl ether 11.82
    gamma-butyrolactone 14.74
    1-methoxy-2-propanol 30.86
    pyridine 20.01
    3-pentanone 7.34
    furfural 13.12
    n-dodecane 0.05
    diethylene glycol 16.48
    diisopropyl ether 2.05
    tert-amyl alcohol 5.78
    acetylacetone 8.99
    n-hexadecane 0.07
    acetophenone 7.9
    methyl propionate 7.46
    isopentyl acetate 7.54
    trichloroethylene 17.87
    n-nonanol 3.83
    cyclohexanol 7.18
    benzyl alcohol 10.09
    2-ethylhexanol 3.98
    isooctanol 5.35
    dipropyl ether 4.94
    1,2-dichlorobenzene 6.65
    ethyl lactate 4.31
    propylene carbonate 6.62
    n-methylformamide 9.73
    2-pentanol 6.92
    n-pentane 0.42
    1-propoxy-2-propanol 25.7
    1-methoxy-2-propyl acetate 14.77
    2-(2-methoxypropoxy) propanol 12.39
    mesitylene 2.87
    ε-caprolactone 13.32
    p-cymene 2.16
    epichlorohydrin 21.0
    1,1,1-trichloroethane 6.93
    2-aminoethanol 6.37
    morpholine-4-carbaldehyde 34.07
    sulfolane 15.92
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 12.38
    n-hexyl acetate 7.92
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 17.27
    sec-butyl acetate 3.74
    tert-butyl acetate 7.31
    decalin 0.34
    glycerin 4.95
    diglyme 29.69
    acrylic acid 4.42
    isopropyl myristate 2.36
    n-butyric acid 10.38
    acetyl acetate 3.99
    di(2-ethylhexyl) phthalate 5.37
    ethyl propionate 4.36
    nitromethane 7.03
    1,2-diethoxyethane 8.51
    benzonitrile 5.66
    trioctyl phosphate 3.09
    1-bromopropane 5.03
    gamma-valerolactone 38.23
    n-decanol 2.03
    triethyl phosphate 3.21
    4-methyl-2-pentanol 4.63
    propionitrile 5.2
    vinylene carbonate 7.38
    1,1,2-trichlorotrifluoroethane 16.24
    DMS 6.66
    cumene 2.44
    2-octanol 3.16
    2-hexanone 7.14
    octyl acetate 3.38
    limonene 2.3
    1,2-dimethoxyethane 22.68
    ethyl orthosilicate 3.98
    tributyl phosphate 2.68
    diacetone alcohol 10.87
    N,N-dimethylaniline 7.19
    acrylonitrile 5.5
    aniline 10.98
    1,3-propanediol 12.82
    bromobenzene 6.97
    dibromomethane 8.55
    1,1,2,2-tetrachloroethane 15.13
    2-methyl-cyclohexyl acetate 6.35
    tetrabutyl urea 4.45
    diisobutyl methanol 2.35
    2-phenylethanol 13.89
    styrene 4.0
    dioctyl adipate 4.52
    dimethyl sulfate 7.63
    ethyl butyrate 4.44
    methyl lactate 6.85
    butyl lactate 9.8
    diethyl carbonate 2.65
    propanediol butyl ether 12.61
    triethyl orthoformate 5.62
    p-tert-butyltoluene 2.28
    methyl 4-tert-butylbenzoate 13.3
    morpholine 35.71
    tert-butylamine 4.48
    n-dodecanol 1.06
    dimethoxymethane 30.77
    ethylene carbonate 6.01
    cyrene 13.7
    2-ethoxyethyl acetate 14.13
    2-ethylhexyl acetate 5.67
    1,2,4-trichlorobenzene 9.25
    4-methylpyridine 16.9
    dibutyl ether 2.12
    2,6-dimethyl-4-heptanol 2.35
    DEF 10.5
    dimethyl isosorbide 20.88
    tetrachloroethylene 10.76
    eugenol 15.61
    triacetin 8.72
    span 80 10.48
    1,4-butanediol 4.58
    1,1-dichloroethane 7.12
    2-methyl-1-pentanol 6.76
    methyl formate 4.42
    2-methyl-1-butanol 9.59
    n-decane 0.16
    butyronitrile 5.76
    3,7-dimethyl-1-octanol 2.78
    1-chlorooctane 1.05
    1-chlorotetradecane 0.24
    n-nonane 0.13
    undecane 0.08
    tert-butylcyclohexane 0.32
    cyclooctane 0.19
    cyclopentanol 8.45
    tetrahydropyran 17.32
    tert-amyl methyl ether 4.63
    2,5,8-trioxanonane 17.17
    1-hexene 1.79
    2-isopropoxyethanol 12.09
    2,2,2-trifluoroethanol 2.72
    methyl butyrate 5.15

    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