2-[[5-[[(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]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid

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  • Identifiers

    CAS number
    126882-56-2

    Molecular formula
    C38H63NO11

    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)O)O)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 48.42%
    Woody 47.27%
    Cooling 35.15%
    Amber 31.9%
    Musk 29.79%
    Dry 28.89%
    Sweet 28.65%
    Balsamic 28.56%
    Mint 27.01%
    Sandalwood 26.3%

     

    Flavor
    Bitter 52.85%
    Odorless 42.61%
    Mild 28.14%
    Bland 27.08%
    Fruity 24.03%
    Sweet-like 23.76%
    Clary 20.53%
    Fir 20.34%
    Sandalwood 20.17%
    Cedarleaf 19.92%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.03 (weak acid)

    Molecular weight
    709.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    557°C

    Flash point

    • 350.35 ˚C est.

  • Synonyms

    • 126882-56-2
    • 2-[[5-[[(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]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
    • DTXSID90925733
    • N-(1,3-Dihydroxy-3-methyl-5-oxo-5-{[(5xi,24R)-2alpha,12alpha,21,24,25-pentahydroxylanost-8-en-3beta-yl]oxy}pentylidene)glycine
    • N-{1,3-Dihydroxy-3-methyl-5-oxo-5-[(2,12,21,24,25-pentahydroxylanost-8-en-3-yl)oxy]pentylidene}glycine
    • 126882-56-2

  • Applications

    2-[[5-[[(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]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid (CAS 126882-56-2) is a steroidal glycinamide-type compound primarily used as an intermediate or building block for corticosteroid derivatives in pharmaceutical research and development; it is also employed as a reference standard and analytical intermediate for steroid profiling in quality control and analytical laboratories; in industrial chemical manufacturing it can serve as a precursor for the synthesis of more complex steroidal molecules; and, where regulations permit, it may be evaluated for cosmetic formulation research as a steroid-derived active component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.9
    methanol 128.83
    isopropanol 7.48
    water 0.13
    ethyl acetate 3.33
    n-propanol 17.98
    acetone 12.9
    n-butanol 7.64
    acetonitrile 2.79
    DMF 129.38
    toluene 0.39
    isobutanol 4.69
    1,4-dioxane 12.89
    methyl acetate 5.26
    THF 46.87
    2-butanone 8.46
    n-pentanol 3.4
    sec-butanol 4.24
    n-hexane 0.04
    ethylene glycol 19.24
    NMP 88.18
    cyclohexane 0.03
    DMSO 141.61
    n-butyl acetate 1.73
    n-octanol 1.07
    chloroform 8.99
    n-propyl acetate 1.88
    acetic acid 73.22
    dichloromethane 8.3
    cyclohexanone 8.77
    propylene glycol 28.28
    isopropyl acetate 1.62
    DMAc 69.96
    2-ethoxyethanol 32.11
    isopentanol 2.43
    n-heptane 0.03
    ethyl formate 8.47
    1,2-dichloroethane 4.09
    n-hexanol 2.09
    2-methoxyethanol 104.54
    isobutyl acetate 0.76
    tetrachloromethane 0.79
    n-pentyl acetate 2.17
    transcutol 24.14
    n-heptanol 1.62
    ethylbenzene 0.17
    MIBK 1.63
    2-propoxyethanol 30.1
    tert-butanol 2.62
    MTBE 0.95
    2-butoxyethanol 16.45
    propionic acid 13.66
    o-xylene 0.21
    formic acid 95.08
    diethyl ether 2.19
    m-xylene 0.2
    p-xylene 0.17
    chlorobenzene 0.63
    dimethyl carbonate 6.26
    n-octane 0.01
    formamide 78.93
    cyclopentanone 26.45
    2-pentanone 4.62
    anisole 1.07
    cyclopentyl methyl ether 3.29
    gamma-butyrolactone 38.59
    1-methoxy-2-propanol 42.37
    pyridine 8.58
    3-pentanone 2.91
    furfural 29.01
    n-dodecane 0.01
    diethylene glycol 33.91
    diisopropyl ether 0.18
    tert-amyl alcohol 2.0
    acetylacetone 6.55
    n-hexadecane 0.01
    acetophenone 1.78
    methyl propionate 5.94
    isopentyl acetate 1.23
    trichloroethylene 10.35
    n-nonanol 1.02
    cyclohexanol 1.69
    benzyl alcohol 2.72
    2-ethylhexanol 0.54
    isooctanol 0.85
    dipropyl ether 0.92
    1,2-dichlorobenzene 0.64
    ethyl lactate 3.52
    propylene carbonate 9.11
    n-methylformamide 76.65
    2-pentanol 1.57
    n-pentane 0.06
    1-propoxy-2-propanol 10.3
    1-methoxy-2-propyl acetate 5.08
    2-(2-methoxypropoxy) propanol 6.74
    mesitylene 0.08
    ε-caprolactone 9.97
    p-cymene 0.11
    epichlorohydrin 34.65
    1,1,1-trichloroethane 1.37
    2-aminoethanol 39.68
    morpholine-4-carbaldehyde 70.97
    sulfolane 63.72
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.78
    n-hexyl acetate 2.42
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 11.33
    sec-butyl acetate 0.74
    tert-butyl acetate 1.31
    decalin 0.02
    glycerin 66.26
    diglyme 22.7
    acrylic acid 21.37
    isopropyl myristate 0.29
    n-butyric acid 12.08
    acetyl acetate 2.3
    di(2-ethylhexyl) phthalate 1.06
    ethyl propionate 1.69
    nitromethane 78.05
    1,2-diethoxyethane 2.4
    benzonitrile 1.14
    trioctyl phosphate 0.72
    1-bromopropane 1.2
    gamma-valerolactone 75.81
    n-decanol 0.47
    triethyl phosphate 0.81
    4-methyl-2-pentanol 0.56
    propionitrile 2.33
    vinylene carbonate 10.12
    1,1,2-trichlorotrifluoroethane 54.42
    DMS 2.47
    cumene 0.11
    2-octanol 0.55
    2-hexanone 2.18
    octyl acetate 0.73
    limonene 0.17
    1,2-dimethoxyethane 24.48
    ethyl orthosilicate 0.7
    tributyl phosphate 0.68
    diacetone alcohol 5.32
    N,N-dimethylaniline 0.83
    acrylonitrile 5.41
    aniline 1.53
    1,3-propanediol 38.61
    bromobenzene 0.4
    dibromomethane 3.25
    1,1,2,2-tetrachloroethane 7.39
    2-methyl-cyclohexyl acetate 1.02
    tetrabutyl urea 1.17
    diisobutyl methanol 0.19
    2-phenylethanol 2.2
    styrene 0.18
    dioctyl adipate 0.92
    dimethyl sulfate 16.0
    ethyl butyrate 1.24
    methyl lactate 14.33
    butyl lactate 4.55
    diethyl carbonate 0.76
    propanediol butyl ether 13.73
    triethyl orthoformate 1.13
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 3.41
    morpholine 27.09
    tert-butylamine 0.55
    n-dodecanol 0.22
    dimethoxymethane 40.66
    ethylene carbonate 6.41
    cyrene 12.9
    2-ethoxyethyl acetate 5.77
    2-ethylhexyl acetate 0.81
    1,2,4-trichlorobenzene 1.04
    4-methylpyridine 3.85
    dibutyl ether 0.41
    2,6-dimethyl-4-heptanol 0.19
    DEF 8.21
    dimethyl isosorbide 9.88
    tetrachloroethylene 5.21
    eugenol 4.57
    triacetin 3.77
    span 80 5.87
    1,4-butanediol 8.97
    1,1-dichloroethane 1.96
    2-methyl-1-pentanol 1.43
    methyl formate 44.73
    2-methyl-1-butanol 3.03
    n-decane 0.02
    butyronitrile 1.96
    3,7-dimethyl-1-octanol 0.51
    1-chlorooctane 0.19
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.99
    tetrahydropyran 5.0
    tert-amyl methyl ether 0.92
    2,5,8-trioxanonane 10.02
    1-hexene 0.22
    2-isopropoxyethanol 8.67
    2,2,2-trifluoroethanol 19.49
    methyl butyrate 2.86

    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