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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    65694-20-4

    Molecular formula
    C39H65NO11

    SMILES
    C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CCC4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CC(C)(CC(=O)NCC(=O)OC)O)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO

    Safety labels

  • Odor profile

    Fragrance
    Woody 49.44%
    Odorless 46.6%
    Cooling 34.37%
    Amber 33.02%
    Musk 31.52%
    Dry 29.57%
    Balsamic 27.74%
    Sweet 27.59%
    Mint 27.39%
    Sandalwood 27.35%

     

    Flavor
    Bitter 56.83%
    Odorless 37.73%
    Fruity 27.96%
    Mild 27.66%
    Bland 26.14%
    Sweet-like 23.41%
    Clary 20.69%
    Fir 20.61%
    Sandalwood 20.4%
    Woody 20.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.41 (weak acid)

    Molecular weight
    723.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    554°C

    Flash point

    • 316.33 ˚C est.

  • Synonyms

    • 65694-20-4
    • [(2R,3R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
    • DTXSID40984239
    • 3-Hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxo-5-[(2,12,21,24,25-pentahydroxylanost-8-en-3-yl)oxy]pentanimidic acid
    • 3-Hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxo-5-{[(5xi,24R)-2alpha,12alpha,21,24,25-pentahydroxylanost-8-en-3beta-yl]oxy}pentanimidic acid
    • Lanost-8-ene-2,3,12,21,24,25-hexol, 3-(3-hydroxy-5-((2-methoxy-2-oxoethyl)amino)-3-methyl-5-oxopentanoate), (2alpha,3beta,12alpha,24R)-
    • 65694-20-4

  • Applications

    Chemical name: [(2R,3R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate; CAS number: 65694-20-4. This polyhydroxy steroid ester is primarily used as an intermediate in pharmaceutical steroid synthesis, providing a versatile building block for corticosteroid-type drugs. In medicinal chemistry and drug discovery, it is often evaluated as a scaffold for SAR exploration and prodrug strategies. In industrial manufacturing, it is handled as a specialty chemical intermediate in scalable steroid synthesis workflows. In analytical laboratories, it can serve as a reference standard for method development and validation of steroid-related assays. The uses described are typical in regulated settings and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.51
    methanol 89.57
    isopropanol 6.11
    water 0.06
    ethyl acetate 3.43
    n-propanol 15.1
    acetone 12.21
    n-butanol 6.65
    acetonitrile 2.82
    DMF 117.24
    toluene 0.37
    isobutanol 3.94
    1,4-dioxane 13.75
    methyl acetate 5.38
    THF 41.77
    2-butanone 7.96
    n-pentanol 2.84
    sec-butanol 3.51
    n-hexane 0.03
    ethylene glycol 14.17
    NMP 86.03
    cyclohexane 0.03
    DMSO 115.9
    n-butyl acetate 1.7
    n-octanol 0.96
    chloroform 11.07
    n-propyl acetate 1.87
    acetic acid 66.46
    dichloromethane 9.8
    cyclohexanone 8.4
    propylene glycol 22.5
    isopropyl acetate 1.64
    DMAc 66.9
    2-ethoxyethanol 29.35
    isopentanol 2.12
    n-heptane 0.02
    ethyl formate 8.03
    1,2-dichloroethane 4.19
    n-hexanol 1.69
    2-methoxyethanol 97.01
    isobutyl acetate 0.78
    tetrachloromethane 0.79
    n-pentyl acetate 2.13
    transcutol 24.85
    n-heptanol 1.43
    ethylbenzene 0.16
    MIBK 1.56
    2-propoxyethanol 27.85
    tert-butanol 2.27
    MTBE 0.92
    2-butoxyethanol 15.34
    propionic acid 12.97
    o-xylene 0.2
    formic acid 75.61
    diethyl ether 2.07
    m-xylene 0.19
    p-xylene 0.17
    chlorobenzene 0.73
    dimethyl carbonate 6.6
    n-octane 0.01
    formamide 65.82
    cyclopentanone 25.22
    2-pentanone 4.41
    anisole 1.15
    cyclopentyl methyl ether 3.06
    gamma-butyrolactone 37.87
    1-methoxy-2-propanol 40.29
    pyridine 9.14
    3-pentanone 2.83
    furfural 32.29
    n-dodecane 0.01
    diethylene glycol 30.03
    diisopropyl ether 0.17
    tert-amyl alcohol 1.74
    acetylacetone 7.15
    n-hexadecane 0.01
    acetophenone 1.9
    methyl propionate 6.06
    isopentyl acetate 1.23
    trichloroethylene 12.27
    n-nonanol 0.94
    cyclohexanol 1.52
    benzyl alcohol 2.65
    2-ethylhexanol 0.47
    isooctanol 0.78
    dipropyl ether 0.83
    1,2-dichlorobenzene 0.74
    ethyl lactate 3.56
    propylene carbonate 9.64
    n-methylformamide 69.95
    2-pentanol 1.37
    n-pentane 0.04
    1-propoxy-2-propanol 9.6
    1-methoxy-2-propyl acetate 5.32
    2-(2-methoxypropoxy) propanol 6.75
    mesitylene 0.08
    ε-caprolactone 9.97
    p-cymene 0.1
    epichlorohydrin 36.23
    1,1,1-trichloroethane 1.54
    2-aminoethanol 31.33
    morpholine-4-carbaldehyde 73.82
    sulfolane 61.65
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.14
    n-hexyl acetate 2.4
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.93
    sec-butyl acetate 0.74
    tert-butyl acetate 1.36
    decalin 0.01
    glycerin 55.94
    diglyme 24.04
    acrylic acid 20.35
    isopropyl myristate 0.28
    n-butyric acid 11.87
    acetyl acetate 2.65
    di(2-ethylhexyl) phthalate 1.04
    ethyl propionate 1.71
    nitromethane 80.83
    1,2-diethoxyethane 2.37
    benzonitrile 1.24
    trioctyl phosphate 0.67
    1-bromopropane 1.13
    gamma-valerolactone 79.25
    n-decanol 0.43
    triethyl phosphate 0.83
    4-methyl-2-pentanol 0.48
    propionitrile 2.33
    vinylene carbonate 11.2
    1,1,2-trichlorotrifluoroethane 59.55
    DMS 2.7
    cumene 0.1
    2-octanol 0.49
    2-hexanone 2.04
    octyl acetate 0.7
    limonene 0.15
    1,2-dimethoxyethane 23.28
    ethyl orthosilicate 0.69
    tributyl phosphate 0.66
    diacetone alcohol 5.32
    N,N-dimethylaniline 0.83
    acrylonitrile 5.66
    aniline 1.6
    1,3-propanediol 34.26
    bromobenzene 0.46
    dibromomethane 3.38
    1,1,2,2-tetrachloroethane 8.58
    2-methyl-cyclohexyl acetate 1.03
    tetrabutyl urea 1.11
    diisobutyl methanol 0.16
    2-phenylethanol 2.09
    styrene 0.18
    dioctyl adipate 0.92
    dimethyl sulfate 17.43
    ethyl butyrate 1.21
    methyl lactate 14.38
    butyl lactate 4.4
    diethyl carbonate 0.79
    propanediol butyl ether 12.98
    triethyl orthoformate 1.14
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 3.53
    morpholine 28.08
    tert-butylamine 0.48
    n-dodecanol 0.19
    dimethoxymethane 38.04
    ethylene carbonate 6.68
    cyrene 12.6
    2-ethoxyethyl acetate 6.13
    2-ethylhexyl acetate 0.8
    1,2,4-trichlorobenzene 1.21
    4-methylpyridine 4.16
    dibutyl ether 0.38
    2,6-dimethyl-4-heptanol 0.16
    DEF 8.53
    dimethyl isosorbide 10.19
    tetrachloroethylene 5.4
    eugenol 4.61
    triacetin 4.34
    span 80 5.63
    1,4-butanediol 7.35
    1,1-dichloroethane 2.2
    2-methyl-1-pentanol 1.22
    methyl formate 41.11
    2-methyl-1-butanol 2.63
    n-decane 0.02
    butyronitrile 1.97
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.18
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.43
    tetrahydropyran 4.79
    tert-amyl methyl ether 0.86
    2,5,8-trioxanonane 10.34
    1-hexene 0.18
    2-isopropoxyethanol 7.95
    2,2,2-trifluoroethanol 18.79
    methyl butyrate 2.89

    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