5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-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
    126882-55-1

    Molecular formula
    C36H60O9

    SMILES
    CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.41%
    Amber 44.14%
    Musk 39.23%
    Balsamic 39.02%
    Dry 38.58%
    Odorless 35.95%
    Sandalwood 35.57%
    Cedar 33.1%
    Sweet 30.21%
    Powdery 28.04%

     

    Flavor
    Bitter 42.16%
    Woody 36.34%
    Odorless 33.03%
    Sweet 31.16%
    Mild 28.86%
    Fruity 24.37%
    Pine 23.52%
    Herbal 22.39%
    Clary 22.27%
    Fir 21.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    4.93 (weak acid)

    Molecular weight
    636.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    194°C

    Melting point expt.

    • 98 - 103 °C

    Flash point

    • 292.09 ˚C est.

  • Synonyms

    • 126882-55-1
    • 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-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
    • (+)-Fasciculic acid B
    • orb1702282
    • DTXSID30925732
    • CHEBI:184011
    • AKOS040746820
    • NS00097535
    • 3-Hydroxy-3-methyl-5-oxo-5-[(3,12,24,25-tetrahydroxylanost-8-en-2-yl)oxy]pentanoic acid
    • 5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-Dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-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
    • 126882-55-1

  • Applications

    This compound, 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-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 126882-55-1), is typically handled as a synthetic intermediate or building block in steroid chemistry. In practice, it may be used as a chiral scaffold for the preparation of steroidal drug candidates or semi-synthetic APIs in the pharmaceutical industry. It can also serve as a research chemical and reference material for method development and stereochemical studies, including analytical characterization and quality control. In cosmetics and personal care, it may be evaluated as a specialty ingredient or formulation intermediate, leveraging its rigid ring system and functional groups. In specialty chemical synthesis and materials science, it could be explored as a precursor for functionalized derivatives used in coatings, adhesives, or other advanced formulations, subject to regulatory and formulation limits. Its use is typically governed by local regulations and industry standards.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.11
    methanol 57.34
    isopropanol 2.03
    water 0.04
    ethyl acetate 1.74
    n-propanol 6.69
    acetone 5.98
    n-butanol 2.5
    acetonitrile 1.06
    DMF 85.72
    toluene 0.59
    isobutanol 1.92
    1,4-dioxane 12.47
    methyl acetate 2.25
    THF 43.87
    2-butanone 4.3
    n-pentanol 1.92
    sec-butanol 1.28
    n-hexane 0.05
    ethylene glycol 5.47
    NMP 67.02
    cyclohexane 0.04
    DMSO 58.03
    n-butyl acetate 1.28
    n-octanol 0.91
    chloroform 5.1
    n-propyl acetate 1.34
    acetic acid 20.77
    dichloromethane 5.21
    cyclohexanone 6.35
    propylene glycol 9.95
    isopropyl acetate 1.01
    DMAc 46.99
    2-ethoxyethanol 19.66
    isopentanol 1.07
    n-heptane 0.04
    ethyl formate 3.34
    1,2-dichloroethane 2.36
    n-hexanol 1.42
    2-methoxyethanol 53.22
    isobutyl acetate 0.81
    tetrachloromethane 0.45
    n-pentyl acetate 1.86
    transcutol 22.79
    n-heptanol 1.37
    ethylbenzene 0.29
    MIBK 1.48
    2-propoxyethanol 24.51
    tert-butanol 0.94
    MTBE 0.65
    2-butoxyethanol 11.49
    propionic acid 4.91
    o-xylene 0.32
    formic acid 29.32
    diethyl ether 1.41
    m-xylene 0.39
    p-xylene 0.3
    chlorobenzene 0.67
    dimethyl carbonate 3.95
    n-octane 0.02
    formamide 25.49
    cyclopentanone 19.03
    2-pentanone 2.73
    anisole 1.46
    cyclopentyl methyl ether 3.97
    gamma-butyrolactone 24.2
    1-methoxy-2-propanol 24.85
    pyridine 7.03
    3-pentanone 2.1
    furfural 19.47
    n-dodecane 0.01
    diethylene glycol 22.01
    diisopropyl ether 0.17
    tert-amyl alcohol 0.83
    acetylacetone 5.2
    n-hexadecane 0.01
    acetophenone 2.13
    methyl propionate 3.58
    isopentyl acetate 1.11
    trichloroethylene 6.22
    n-nonanol 0.89
    cyclohexanol 0.91
    benzyl alcohol 2.64
    2-ethylhexanol 0.49
    isooctanol 0.83
    dipropyl ether 0.98
    1,2-dichlorobenzene 0.72
    ethyl lactate 2.34
    propylene carbonate 5.28
    n-methylformamide 35.12
    2-pentanol 0.65
    n-pentane 0.04
    1-propoxy-2-propanol 8.72
    1-methoxy-2-propyl acetate 4.64
    2-(2-methoxypropoxy) propanol 6.01
    mesitylene 0.17
    ε-caprolactone 6.73
    p-cymene 0.18
    epichlorohydrin 23.32
    1,1,1-trichloroethane 0.74
    2-aminoethanol 15.85
    morpholine-4-carbaldehyde 57.9
    sulfolane 45.46
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 5.6
    n-hexyl acetate 2.1
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.85
    sec-butyl acetate 0.61
    tert-butyl acetate 1.25
    decalin 0.03
    glycerin 24.72
    diglyme 18.9
    acrylic acid 7.78
    isopropyl myristate 0.33
    n-butyric acid 4.37
    acetyl acetate 1.33
    di(2-ethylhexyl) phthalate 1.15
    ethyl propionate 1.23
    nitromethane 26.72
    1,2-diethoxyethane 2.57
    benzonitrile 1.06
    trioctyl phosphate 0.68
    1-bromopropane 0.73
    gamma-valerolactone 51.32
    n-decanol 0.42
    triethyl phosphate 0.65
    4-methyl-2-pentanol 0.38
    propionitrile 1.08
    vinylene carbonate 6.18
    1,1,2-trichlorotrifluoroethane 27.46
    DMS 2.19
    cumene 0.19
    2-octanol 0.49
    2-hexanone 1.78
    octyl acetate 0.7
    limonene 0.24
    1,2-dimethoxyethane 16.75
    ethyl orthosilicate 0.64
    tributyl phosphate 0.61
    diacetone alcohol 4.34
    N,N-dimethylaniline 1.22
    acrylonitrile 2.66
    aniline 1.42
    1,3-propanediol 13.02
    bromobenzene 0.51
    dibromomethane 2.18
    1,1,2,2-tetrachloroethane 4.43
    2-methyl-cyclohexyl acetate 1.14
    tetrabutyl urea 1.16
    diisobutyl methanol 0.22
    2-phenylethanol 2.42
    styrene 0.31
    dioctyl adipate 0.98
    dimethyl sulfate 10.48
    ethyl butyrate 0.97
    methyl lactate 7.5
    butyl lactate 3.44
    diethyl carbonate 0.54
    propanediol butyl ether 11.42
    triethyl orthoformate 1.01
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 3.69
    morpholine 20.52
    tert-butylamine 0.23
    n-dodecanol 0.2
    dimethoxymethane 35.4
    ethylene carbonate 3.6
    cyrene 12.88
    2-ethoxyethyl acetate 5.14
    2-ethylhexyl acetate 0.79
    1,2,4-trichlorobenzene 1.1
    4-methylpyridine 3.31
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.22
    DEF 5.45
    dimethyl isosorbide 12.23
    tetrachloroethylene 3.48
    eugenol 4.85
    triacetin 3.6
    span 80 5.57
    1,4-butanediol 3.92
    1,1-dichloroethane 0.97
    2-methyl-1-pentanol 0.99
    methyl formate 19.92
    2-methyl-1-butanol 1.26
    n-decane 0.03
    butyronitrile 0.9
    3,7-dimethyl-1-octanol 0.5
    1-chlorooctane 0.2
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 2.48
    tetrahydropyran 3.99
    tert-amyl methyl ether 0.74
    2,5,8-trioxanonane 9.28
    1-hexene 0.22
    2-isopropoxyethanol 6.52
    2,2,2-trifluoroethanol 5.72
    methyl butyrate 1.85

    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