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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    135357-25-4

    Molecular formula
    C30H38O8

    SMILES
    C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.1%
    Odorless 35.62%
    Dry 27.01%
    Tobacco 24.14%
    Cedar 24.07%
    Mint 23.93%
    Sweet 22.51%
    Caramellic 21.47%
    Camphoreous 21.37%
    Cooling 20.33%

     

    Flavor
    Bitter 81.58%
    Odorless 24.07%
    Cedarleaf 20.89%
    Bland 20.25%
    Sweet-like 20.0%
    Fenugreek 19.89%
    Ripe apricot 19.76%
    Leaves 19.6%
    Parsley 19.59%
    Red fruit 19.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    3.48 (weak acid)

    Molecular weight
    526.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    303°C

    Flash point

    • 288.27 ˚C est.

  • Synonyms

    • 135357-25-4
    • (2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
    • (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
    • 3,7,11,12,15,23-Hexanoxo-5alpha-lanosta-8-en-26-oic acid
    • SCHEMBL30651082
    • DTXSID40928971
    • CHEBI:168325
    • DA-73654
    • F82383
    • 3,7,11,12,15,23-Hexaoxolanost-8-en-26-oic acid
    • (5xi,25R)-3,7,11,12,15,23-Hexaoxolanost-8-en-26-oic acid
    • 135357-25-4

  • Applications

    Chemical name: (2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid; CAS 135357-25-4. The compound is a steroid-like framework used primarily as an advanced intermediate and chiral building block in pharmaceutical development, often supporting the synthesis of steroid drugs and medicinal-chemistry SAR studies. In analytical chemistry, it serves as a high-purity reference material for method development and quality control (e.g., HPLC/GC). It is also evaluated as a specialty intermediate for the preparation of derivative steroids in contract research or custom manufacturing programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.64
    methanol 26.62
    isopropanol 28.43
    water 0.04
    ethyl acetate 14.89
    n-propanol 31.67
    acetone 42.49
    n-butanol 21.73
    acetonitrile 13.24
    DMF 112.11
    toluene 7.78
    isobutanol 17.77
    1,4-dioxane 84.57
    methyl acetate 23.43
    THF 172.23
    2-butanone 39.82
    n-pentanol 15.73
    sec-butanol 17.18
    n-hexane 0.34
    ethylene glycol 6.74
    NMP 113.16
    cyclohexane 0.63
    DMSO 104.8
    n-butyl acetate 10.1
    n-octanol 3.38
    chloroform 44.81
    n-propyl acetate 10.48
    acetic acid 39.21
    dichloromethane 29.77
    cyclohexanone 55.89
    propylene glycol 10.8
    isopropyl acetate 10.15
    DMAc 119.33
    2-ethoxyethanol 45.03
    isopentanol 12.69
    n-heptane 0.14
    ethyl formate 12.46
    1,2-dichloroethane 19.71
    n-hexanol 10.4
    2-methoxyethanol 73.35
    isobutyl acetate 6.36
    tetrachloromethane 5.32
    n-pentyl acetate 9.37
    transcutol 31.29
    n-heptanol 6.22
    ethylbenzene 3.51
    MIBK 10.46
    2-propoxyethanol 56.57
    tert-butanol 17.21
    MTBE 9.12
    2-butoxyethanol 25.86
    propionic acid 20.93
    o-xylene 3.92
    formic acid 15.67
    diethyl ether 16.02
    m-xylene 3.16
    p-xylene 4.51
    chlorobenzene 8.72
    dimethyl carbonate 17.31
    n-octane 0.1
    formamide 23.85
    cyclopentanone 87.93
    2-pentanone 22.3
    anisole 10.76
    cyclopentyl methyl ether 23.79
    gamma-butyrolactone 82.42
    1-methoxy-2-propanol 55.55
    pyridine 51.97
    3-pentanone 17.96
    furfural 45.98
    n-dodecane 0.07
    diethylene glycol 38.0
    diisopropyl ether 1.94
    tert-amyl alcohol 12.61
    acetylacetone 22.88
    n-hexadecane 0.08
    acetophenone 12.93
    methyl propionate 21.82
    isopentyl acetate 9.25
    trichloroethylene 40.6
    n-nonanol 3.81
    cyclohexanol 14.04
    benzyl alcohol 17.49
    2-ethylhexanol 3.43
    isooctanol 4.13
    dipropyl ether 4.83
    1,2-dichlorobenzene 6.61
    ethyl lactate 8.64
    propylene carbonate 23.18
    n-methylformamide 44.28
    2-pentanol 8.63
    n-pentane 0.34
    1-propoxy-2-propanol 25.45
    1-methoxy-2-propyl acetate 18.16
    2-(2-methoxypropoxy) propanol 14.85
    mesitylene 1.43
    ε-caprolactone 44.28
    p-cymene 1.34
    epichlorohydrin 91.03
    1,1,1-trichloroethane 14.46
    2-aminoethanol 17.26
    morpholine-4-carbaldehyde 115.97
    sulfolane 100.63
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 53.62
    n-hexyl acetate 9.56
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 21.35
    sec-butyl acetate 6.1
    tert-butyl acetate 8.72
    decalin 0.33
    glycerin 20.1
    diglyme 38.8
    acrylic acid 21.42
    isopropyl myristate 2.44
    n-butyric acid 23.35
    acetyl acetate 10.52
    di(2-ethylhexyl) phthalate 5.72
    ethyl propionate 9.34
    nitromethane 55.11
    1,2-diethoxyethane 12.06
    benzonitrile 12.04
    trioctyl phosphate 3.6
    1-bromopropane 10.31
    gamma-valerolactone 128.15
    n-decanol 2.12
    triethyl phosphate 4.38
    4-methyl-2-pentanol 3.79
    propionitrile 15.71
    vinylene carbonate 23.96
    1,1,2-trichlorotrifluoroethane 50.88
    DMS 12.74
    cumene 1.85
    2-octanol 2.93
    2-hexanone 16.46
    octyl acetate 4.34
    limonene 1.72
    1,2-dimethoxyethane 56.23
    ethyl orthosilicate 4.07
    tributyl phosphate 3.31
    diacetone alcohol 18.49
    N,N-dimethylaniline 7.29
    acrylonitrile 19.99
    aniline 16.59
    1,3-propanediol 33.87
    bromobenzene 6.95
    dibromomethane 19.25
    1,1,2,2-tetrachloroethane 34.38
    2-methyl-cyclohexyl acetate 7.17
    tetrabutyl urea 6.25
    diisobutyl methanol 1.55
    2-phenylethanol 15.87
    styrene 4.14
    dioctyl adipate 5.72
    dimethyl sulfate 31.41
    ethyl butyrate 6.36
    methyl lactate 18.51
    butyl lactate 10.3
    diethyl carbonate 4.74
    propanediol butyl ether 16.47
    triethyl orthoformate 5.95
    p-tert-butyltoluene 1.25
    methyl 4-tert-butylbenzoate 11.35
    morpholine 113.06
    tert-butylamine 4.97
    n-dodecanol 1.2
    dimethoxymethane 68.0
    ethylene carbonate 20.64
    cyrene 27.41
    2-ethoxyethyl acetate 18.19
    2-ethylhexyl acetate 6.54
    1,2,4-trichlorobenzene 11.85
    4-methylpyridine 35.34
    dibutyl ether 2.54
    2,6-dimethyl-4-heptanol 1.55
    DEF 28.39
    dimethyl isosorbide 25.37
    tetrachloroethylene 19.71
    eugenol 13.46
    triacetin 11.16
    span 80 13.13
    1,4-butanediol 14.31
    1,1-dichloroethane 18.03
    2-methyl-1-pentanol 10.19
    methyl formate 28.96
    2-methyl-1-butanol 12.79
    n-decane 0.16
    butyronitrile 12.94
    3,7-dimethyl-1-octanol 2.4
    1-chlorooctane 1.13
    1-chlorotetradecane 0.34
    n-nonane 0.13
    undecane 0.1
    tert-butylcyclohexane 0.23
    cyclooctane 0.14
    cyclopentanol 29.5
    tetrahydropyran 48.93
    tert-amyl methyl ether 6.73
    2,5,8-trioxanonane 23.2
    1-hexene 2.25
    2-isopropoxyethanol 25.07
    2,2,2-trifluoroethanol 15.8
    methyl butyrate 12.8

    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