5-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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  • Identifiers

    CAS number
    126906-00-1

    Molecular formula
    C36H60O8

    SMILES
    C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(C[C@H]([C@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 74.79%
    Amber 51.2%
    Musk 45.86%
    Dry 43.59%
    Sandalwood 41.25%
    Balsamic 39.95%
    Cedar 36.35%
    Powdery 33.63%
    Sweet 31.43%
    Vetiver 29.88%

     

    Flavor
    Woody 48.15%
    Sweet 40.0%
    Mild 30.61%
    Bitter 30.59%
    Odorless 30.16%
    Pine 27.1%
    Herbal 25.05%
    Tropical 24.27%
    Clary 23.13%
    Ionone 22.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    5.15 (weak acid)

    Molecular weight
    620.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    136°C

    Flash point

    • 284.12 ˚C est.

  • Synonyms

    • 126906-00-1
    • 5-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
    • SCHEMBL29934605
    • DTXSID10925735
    • 3-Hydroxy-3-methyl-5-oxo-5-[(3,24,25-trihydroxylanost-8-en-2-yl)oxy]pentanoic acid
    • 3-Hydroxy-3-methyl-5-oxo-5-{[(5xi,24R)-3alpha,24,25-trihydroxylanost-8-en-2alpha-yl]oxy}pentanoic acid
    • 126906-00-1

  • Applications

    Chemical name: 5-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid; CAS number: 126906-00-1) is a steroid-like compound with a polycyclic cyclopenta[a]phenanthrene core linked through an ether to a 3-hydroxy-3-methyl-5-oxopentanoic acid side chain. In practice, it is mainly used as an intermediate or building block in pharmaceutical synthesis, enabling the preparation of functionalized steroid derivatives at key positions (for example C17 and C3) and potentially serving as a prodrug scaffold. It is commonly evaluated in medicinal chemistry and process development as a versatile framework for exploring structure–activity relationships in corticosteroid or hormonally active agents, and may function as a research reagent for asymmetric transformations and for developing steroid-based conjugates. Depending on regulatory requirements and formulation limits, it can also appear as a reference material in analytical laboratories or be considered in the production of steroid derivatives in an industrial setting; however its primary role is as an industrial chemical intermediate for drug development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.6
    methanol 39.76
    isopropanol 1.72
    water 0.02
    ethyl acetate 2.08
    n-propanol 6.03
    acetone 5.2
    n-butanol 2.46
    acetonitrile 0.99
    DMF 76.5
    toluene 0.82
    isobutanol 1.89
    1,4-dioxane 12.79
    methyl acetate 2.48
    THF 45.33
    2-butanone 4.51
    n-pentanol 1.98
    sec-butanol 1.22
    n-hexane 0.05
    ethylene glycol 3.44
    NMP 71.02
    cyclohexane 0.04
    DMSO 42.05
    n-butyl acetate 1.58
    n-octanol 0.99
    chloroform 6.85
    n-propyl acetate 1.62
    acetic acid 17.51
    dichloromethane 6.32
    cyclohexanone 6.91
    propylene glycol 7.43
    isopropyl acetate 1.34
    DMAc 50.08
    2-ethoxyethanol 19.06
    isopentanol 1.15
    n-heptane 0.04
    ethyl formate 3.29
    1,2-dichloroethane 2.7
    n-hexanol 1.61
    2-methoxyethanol 46.93
    isobutyl acetate 1.06
    tetrachloromethane 0.54
    n-pentyl acetate 2.29
    transcutol 26.63
    n-heptanol 1.51
    ethylbenzene 0.38
    MIBK 1.78
    2-propoxyethanol 26.58
    tert-butanol 0.93
    MTBE 0.81
    2-butoxyethanol 12.44
    propionic acid 4.91
    o-xylene 0.44
    formic acid 20.69
    diethyl ether 1.53
    m-xylene 0.54
    p-xylene 0.38
    chlorobenzene 0.94
    dimethyl carbonate 4.39
    n-octane 0.02
    formamide 18.63
    cyclopentanone 19.94
    2-pentanone 2.92
    anisole 2.08
    cyclopentyl methyl ether 5.12
    gamma-butyrolactone 26.32
    1-methoxy-2-propanol 25.01
    pyridine 8.17
    3-pentanone 2.3
    furfural 21.73
    n-dodecane 0.01
    diethylene glycol 19.65
    diisopropyl ether 0.22
    tert-amyl alcohol 0.91
    acetylacetone 5.9
    n-hexadecane 0.01
    acetophenone 2.85
    methyl propionate 4.2
    isopentyl acetate 1.42
    trichloroethylene 7.99
    n-nonanol 0.98
    cyclohexanol 1.01
    benzyl alcohol 3.26
    2-ethylhexanol 0.6
    isooctanol 0.99
    dipropyl ether 1.16
    1,2-dichlorobenzene 1.06
    ethyl lactate 2.74
    propylene carbonate 6.55
    n-methylformamide 29.23
    2-pentanol 0.71
    n-pentane 0.04
    1-propoxy-2-propanol 9.94
    1-methoxy-2-propyl acetate 6.08
    2-(2-methoxypropoxy) propanol 7.12
    mesitylene 0.23
    ε-caprolactone 8.31
    p-cymene 0.25
    epichlorohydrin 26.06
    1,1,1-trichloroethane 1.0
    2-aminoethanol 12.1
    morpholine-4-carbaldehyde 64.4
    sulfolane 46.23
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 6.62
    n-hexyl acetate 2.57
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 11.22
    sec-butyl acetate 0.82
    tert-butyl acetate 1.76
    decalin 0.04
    glycerin 19.27
    diglyme 21.58
    acrylic acid 7.28
    isopropyl myristate 0.42
    n-butyric acid 4.86
    acetyl acetate 1.64
    di(2-ethylhexyl) phthalate 1.39
    ethyl propionate 1.51
    nitromethane 23.36
    1,2-diethoxyethane 2.94
    benzonitrile 1.34
    trioctyl phosphate 0.79
    1-bromopropane 0.85
    gamma-valerolactone 57.6
    n-decanol 0.47
    triethyl phosphate 0.87
    4-methyl-2-pentanol 0.46
    propionitrile 1.11
    vinylene carbonate 7.4
    1,1,2-trichlorotrifluoroethane 30.04
    DMS 2.75
    cumene 0.25
    2-octanol 0.54
    2-hexanone 2.03
    octyl acetate 0.86
    limonene 0.33
    1,2-dimethoxyethane 17.24
    ethyl orthosilicate 0.87
    tributyl phosphate 0.73
    diacetone alcohol 4.99
    N,N-dimethylaniline 1.65
    acrylonitrile 2.59
    aniline 1.85
    1,3-propanediol 10.93
    bromobenzene 0.75
    dibromomethane 2.56
    1,1,2,2-tetrachloroethane 5.58
    2-methyl-cyclohexyl acetate 1.54
    tetrabutyl urea 1.31
    diisobutyl methanol 0.27
    2-phenylethanol 2.99
    styrene 0.41
    dioctyl adipate 1.22
    dimethyl sulfate 11.74
    ethyl butyrate 1.28
    methyl lactate 8.03
    butyl lactate 4.16
    diethyl carbonate 0.71
    propanediol butyl ether 12.24
    triethyl orthoformate 1.4
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 4.78
    morpholine 21.91
    tert-butylamine 0.25
    n-dodecanol 0.23
    dimethoxymethane 34.71
    ethylene carbonate 4.35
    cyrene 14.71
    2-ethoxyethyl acetate 6.3
    2-ethylhexyl acetate 1.05
    1,2,4-trichlorobenzene 1.67
    4-methylpyridine 4.33
    dibutyl ether 0.53
    2,6-dimethyl-4-heptanol 0.27
    DEF 6.22
    dimethyl isosorbide 14.97
    tetrachloroethylene 4.24
    eugenol 6.04
    triacetin 4.7
    span 80 6.42
    1,4-butanediol 3.29
    1,1-dichloroethane 1.17
    2-methyl-1-pentanol 1.09
    methyl formate 16.32
    2-methyl-1-butanol 1.35
    n-decane 0.03
    butyronitrile 0.96
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.23
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 2.62
    tetrahydropyran 4.5
    tert-amyl methyl ether 0.9
    2,5,8-trioxanonane 10.65
    1-hexene 0.25
    2-isopropoxyethanol 6.96
    2,2,2-trifluoroethanol 4.98
    methyl butyrate 2.27

    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