(25R)-12beta-(Acetyloxy)-3beta,15beta-dihydroxy-7,11,23-trioxolanost-8-en-26-oic acid

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  • Identifiers

    CAS number
    220181-81-7

    Molecular formula
    C32H46O9

    SMILES
    C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.85%
    Woody 44.93%
    Cooling 28.14%
    Mint 26.92%
    Dry 26.29%
    Cedar 23.04%
    Amber 20.99%
    Spicy 20.47%
    Warm 19.24%
    Balsamic 18.94%

     

    Flavor
    Bitter 82.45%
    Odorless 28.97%
    Bland 24.91%
    Sweet-like 21.13%
    Cedarleaf 21.0%
    Parsley 19.55%
    Ripe apricot 19.54%
    Heather 19.4%
    Broom 19.33%
    Red fruit 19.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    3.66 (weak acid)

    Molecular weight
    574.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    394°C

    Flash point

    • 277.5 ˚C est.

  • Synonyms

    • DTXSID601128655
    • (25R)-12beta-(Acetyloxy)-3beta,15beta-dihydroxy-7,11,23-trioxolanost-8-en-26-oic acid
    • (3I(2),12I(2),15I(2),25R)-12-(Acetyloxy)-3,15-dihydroxy-7,11,23-trioxolanost-8-en-26-oic acid
    • 220181-81-7
    • 220181-81-7

  • Applications

    The chemical (25R)-12beta-(Acetyloxy)-3beta,15beta-dihydroxy-7,11,23-trioxolanost-8-en-26-oic acid (CAS 220181-81-7) is primarily used as an intermediate and chiral building block in pharmaceutical development, providing a steroidal framework for the synthesis of semi-synthetic steroids and potential APIs. It also serves as a scaffold for medicinal chemistry and structure-activity relationship (SAR) studies, enabling exploration of new steroidal compounds. As a starting material for complex steroid synthesis, it supports the generation of diverse derivatives in research settings. In cosmetics and personal care, it may be investigated as a specialty intermediate for formulation development or as a precursor to steroid-based cosmetic ingredients. In scientific research, it is commonly used as a reagent for asymmetric synthesis and as a source of stereo-controlled steroid scaffolds for library creation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.62
    methanol 119.71
    isopropanol 74.73
    water 0.14
    ethyl acetate 30.19
    n-propanol 87.64
    acetone 104.55
    n-butanol 52.69
    acetonitrile 24.16
    DMF 312.1
    toluene 7.67
    isobutanol 40.91
    1,4-dioxane 141.45
    methyl acetate 45.64
    THF 390.8
    2-butanone 75.56
    n-pentanol 37.43
    sec-butanol 41.44
    n-hexane 0.47
    ethylene glycol 27.82
    NMP 276.32
    cyclohexane 0.74
    DMSO 367.96
    n-butyl acetate 17.52
    n-octanol 7.42
    chloroform 66.18
    n-propyl acetate 20.9
    acetic acid 195.05
    dichloromethane 50.65
    cyclohexanone 101.87
    propylene glycol 46.36
    isopropyl acetate 18.38
    DMAc 275.15
    2-ethoxyethanol 127.51
    isopentanol 25.55
    n-heptane 0.22
    ethyl formate 36.8
    1,2-dichloroethane 34.37
    n-hexanol 20.37
    2-methoxyethanol 243.87
    isobutyl acetate 10.7
    tetrachloromethane 7.39
    n-pentyl acetate 16.28
    transcutol 79.83
    n-heptanol 11.74
    ethylbenzene 3.48
    MIBK 17.05
    2-propoxyethanol 114.41
    tert-butanol 36.84
    MTBE 14.37
    2-butoxyethanol 56.75
    propionic acid 60.74
    o-xylene 3.83
    formic acid 82.31
    diethyl ether 24.21
    m-xylene 3.19
    p-xylene 4.14
    chlorobenzene 10.65
    dimethyl carbonate 38.4
    n-octane 0.15
    formamide 96.07
    cyclopentanone 188.16
    2-pentanone 45.68
    anisole 14.85
    cyclopentyl methyl ether 39.45
    gamma-butyrolactone 197.46
    1-methoxy-2-propanol 153.9
    pyridine 81.52
    3-pentanone 28.27
    furfural 107.26
    n-dodecane 0.1
    diethylene glycol 89.26
    diisopropyl ether 2.65
    tert-amyl alcohol 26.01
    acetylacetone 51.45
    n-hexadecane 0.12
    acetophenone 20.0
    methyl propionate 41.77
    isopentyl acetate 13.77
    trichloroethylene 68.04
    n-nonanol 7.74
    cyclohexanol 24.08
    benzyl alcohol 30.31
    2-ethylhexanol 5.62
    isooctanol 7.04
    dipropyl ether 7.54
    1,2-dichlorobenzene 8.46
    ethyl lactate 17.96
    propylene carbonate 56.75
    n-methylformamide 138.98
    2-pentanol 17.63
    n-pentane 0.56
    1-propoxy-2-propanol 48.15
    1-methoxy-2-propyl acetate 30.67
    2-(2-methoxypropoxy) propanol 28.16
    mesitylene 1.38
    ε-caprolactone 89.47
    p-cymene 1.43
    epichlorohydrin 187.99
    1,1,1-trichloroethane 20.69
    2-aminoethanol 68.21
    morpholine-4-carbaldehyde 270.28
    sulfolane 250.07
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 94.97
    n-hexyl acetate 18.03
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 47.01
    sec-butyl acetate 10.33
    tert-butyl acetate 14.03
    decalin 0.35
    glycerin 79.21
    diglyme 79.41
    acrylic acid 65.5
    isopropyl myristate 3.93
    n-butyric acid 66.36
    acetyl acetate 22.41
    di(2-ethylhexyl) phthalate 8.86
    ethyl propionate 15.88
    nitromethane 177.74
    1,2-diethoxyethane 20.61
    benzonitrile 16.25
    trioctyl phosphate 6.11
    1-bromopropane 15.11
    gamma-valerolactone 313.95
    n-decanol 4.29
    triethyl phosphate 6.24
    4-methyl-2-pentanol 6.62
    propionitrile 22.99
    vinylene carbonate 54.03
    1,1,2-trichlorotrifluoroethane 131.43
    DMS 18.29
    cumene 1.88
    2-octanol 5.26
    2-hexanone 28.66
    octyl acetate 7.94
    limonene 2.16
    1,2-dimethoxyethane 122.97
    ethyl orthosilicate 5.77
    tributyl phosphate 5.81
    diacetone alcohol 37.64
    N,N-dimethylaniline 10.32
    acrylonitrile 33.58
    aniline 22.8
    1,3-propanediol 115.33
    bromobenzene 7.69
    dibromomethane 28.96
    1,1,2,2-tetrachloroethane 57.25
    2-methyl-cyclohexyl acetate 10.79
    tetrabutyl urea 10.5
    diisobutyl methanol 2.14
    2-phenylethanol 23.42
    styrene 4.41
    dioctyl adipate 9.5
    dimethyl sulfate 70.12
    ethyl butyrate 10.61
    methyl lactate 48.87
    butyl lactate 19.23
    diethyl carbonate 7.19
    propanediol butyl ether 46.25
    triethyl orthoformate 9.0
    p-tert-butyltoluene 1.28
    methyl 4-tert-butylbenzoate 18.04
    morpholine 218.95
    tert-butylamine 8.86
    n-dodecanol 2.34
    dimethoxymethane 154.36
    ethylene carbonate 45.4
    cyrene 58.11
    2-ethoxyethyl acetate 32.48
    2-ethylhexyl acetate 9.37
    1,2,4-trichlorobenzene 14.77
    4-methylpyridine 52.76
    dibutyl ether 4.35
    2,6-dimethyl-4-heptanol 2.14
    DEF 59.32
    dimethyl isosorbide 43.32
    tetrachloroethylene 32.5
    eugenol 21.89
    triacetin 19.57
    span 80 27.1
    1,4-butanediol 43.81
    1,1-dichloroethane 27.49
    2-methyl-1-pentanol 19.98
    methyl formate 92.85
    2-methyl-1-butanol 26.68
    n-decane 0.24
    butyronitrile 21.49
    3,7-dimethyl-1-octanol 4.43
    1-chlorooctane 1.84
    1-chlorotetradecane 0.51
    n-nonane 0.19
    undecane 0.15
    tert-butylcyclohexane 0.25
    cyclooctane 0.18
    cyclopentanol 62.19
    tetrahydropyran 82.25
    tert-amyl methyl ether 10.29
    2,5,8-trioxanonane 44.96
    1-hexene 3.08
    2-isopropoxyethanol 55.83
    2,2,2-trifluoroethanol 57.65
    methyl butyrate 24.9

    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