3beta-[(2,6-Dideoxy-beta-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxy-5beta-card-20(22)-enolide

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  • Identifiers

    CAS number
    23838-13-3

    Molecular formula
    C29H44O9

    SMILES
    C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 43.98%
    Sweet 38.83%
    Woody 36.6%
    Spicy 28.26%
    Mint 25.55%
    Balsamic 23.77%
    Cooling 23.66%
    Vanilla 20.28%
    Lactonic 20.17%
    Warm 19.69%

     

    Flavor
    Bitter 63.43%
    Fatty 44.81%
    Sweet-like 24.56%
    Metallic 24.02%
    Cedarleaf 22.36%
    Beet 21.27%
    Cauliflower 21.22%
    Alkaline 21.12%
    Soil 21.08%
    Naphthalic 20.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    5.42 (weak acid)

    Molecular weight
    536.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    541°C

    Flash point

    • 287.69 ˚C est.

  • Synonyms

    • DTXSID101128917
    • (3I(2),5I(2))-3-(2,6-Dideoxy-I(2)-D-xylo-hexopyranosyl)-5,14,19-trihydroxycard-20(22)-enolide
    • 23838-13-3
    • 3beta-[(2,6-Dideoxy-beta-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxy-5beta-card-20(22)-enolide
    • 23838-13-3

  • Applications

    3beta-[(2,6-Dideoxy-beta-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxy-5beta-card-20(22)-enolide (CAS 23838-13-3) is of primary interest in pharmaceutical research as a Na+/K+-ATPase inhibitor lead and as a scaffold for the synthesis of cardioactive steroid derivatives; it is also used in natural product chemistry and analytical work as a reference material or assay reagent. In addition, it may be studied for enzymatic glycosylation and biocatalysis applications, and serves as a starting point for structure–activity relationship investigations and derivative library generation in medicinal chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.44
    methanol 57.51
    isopropanol 0.63
    water 0.18
    ethyl acetate 2.79
    n-propanol 2.14
    acetone 5.65
    n-butanol 1.1
    acetonitrile 1.87
    DMF 72.87
    toluene 0.72
    isobutanol 0.59
    1,4-dioxane 16.14
    methyl acetate 2.64
    THF 31.14
    2-butanone 2.94
    n-pentanol 0.6
    sec-butanol 0.37
    n-hexane 0.01
    ethylene glycol 7.58
    NMP 54.86
    cyclohexane 0.03
    DMSO 62.45
    n-butyl acetate 0.81
    n-octanol 0.66
    chloroform 6.67
    n-propyl acetate 0.99
    acetic acid 38.85
    dichloromethane 7.48
    cyclohexanone 6.27
    propylene glycol 4.84
    isopropyl acetate 1.46
    DMAc 37.27
    2-ethoxyethanol 13.69
    isopentanol 0.53
    n-heptane 0.02
    ethyl formate 4.25
    1,2-dichloroethane 2.53
    n-hexanol 0.56
    2-methoxyethanol 56.16
    isobutyl acetate 0.48
    tetrachloromethane 0.51
    n-pentyl acetate 1.71
    transcutol 22.38
    n-heptanol 0.85
    ethylbenzene 0.25
    MIBK 1.31
    2-propoxyethanol 15.52
    tert-butanol 0.35
    MTBE 0.29
    2-butoxyethanol 8.94
    propionic acid 4.27
    o-xylene 0.37
    formic acid 73.95
    diethyl ether 0.98
    m-xylene 0.43
    p-xylene 0.23
    chlorobenzene 1.03
    dimethyl carbonate 8.6
    n-octane 0.01
    formamide 61.46
    cyclopentanone 16.24
    2-pentanone 2.55
    anisole 1.91
    cyclopentyl methyl ether 3.17
    gamma-butyrolactone 28.32
    1-methoxy-2-propanol 18.11
    pyridine 9.64
    3-pentanone 1.88
    furfural 35.71
    n-dodecane 0.01
    diethylene glycol 23.62
    diisopropyl ether 0.14
    tert-amyl alcohol 0.26
    acetylacetone 10.31
    n-hexadecane 0.01
    acetophenone 2.72
    methyl propionate 4.71
    isopentyl acetate 0.7
    trichloroethylene 10.27
    n-nonanol 0.73
    cyclohexanol 0.63
    benzyl alcohol 2.55
    2-ethylhexanol 0.25
    isooctanol 0.53
    dipropyl ether 0.66
    1,2-dichlorobenzene 1.23
    ethyl lactate 2.44
    propylene carbonate 7.94
    n-methylformamide 40.73
    2-pentanol 0.32
    n-pentane 0.02
    1-propoxy-2-propanol 5.06
    1-methoxy-2-propyl acetate 4.89
    2-(2-methoxypropoxy) propanol 5.49
    mesitylene 0.2
    ε-caprolactone 7.49
    p-cymene 0.17
    epichlorohydrin 26.7
    1,1,1-trichloroethane 0.88
    2-aminoethanol 10.73
    morpholine-4-carbaldehyde 73.79
    sulfolane 47.77
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.15
    n-hexyl acetate 1.9
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.24
    sec-butyl acetate 0.49
    tert-butyl acetate 1.44
    decalin 0.02
    glycerin 24.06
    diglyme 21.66
    acrylic acid 10.88
    isopropyl myristate 0.4
    n-butyric acid 5.14
    acetyl acetate 3.99
    di(2-ethylhexyl) phthalate 1.08
    ethyl propionate 1.28
    nitromethane 68.14
    1,2-diethoxyethane 2.26
    benzonitrile 1.7
    trioctyl phosphate 0.66
    1-bromopropane 0.44
    gamma-valerolactone 73.53
    n-decanol 0.37
    triethyl phosphate 0.73
    4-methyl-2-pentanol 0.24
    propionitrile 1.13
    vinylene carbonate 12.89
    1,1,2-trichlorotrifluoroethane 44.67
    DMS 2.9
    cumene 0.14
    2-octanol 0.31
    2-hexanone 0.89
    octyl acetate 0.79
    limonene 0.19
    1,2-dimethoxyethane 14.38
    ethyl orthosilicate 0.62
    tributyl phosphate 0.58
    diacetone alcohol 3.92
    N,N-dimethylaniline 1.18
    acrylonitrile 3.61
    aniline 1.78
    1,3-propanediol 9.36
    bromobenzene 0.85
    dibromomethane 2.25
    1,1,2,2-tetrachloroethane 5.51
    2-methyl-cyclohexyl acetate 0.83
    tetrabutyl urea 1.06
    diisobutyl methanol 0.16
    2-phenylethanol 2.09
    styrene 0.33
    dioctyl adipate 1.1
    dimethyl sulfate 19.26
    ethyl butyrate 0.85
    methyl lactate 10.95
    butyl lactate 2.79
    diethyl carbonate 0.6
    propanediol butyl ether 7.74
    triethyl orthoformate 0.96
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 4.13
    morpholine 18.29
    tert-butylamine 0.1
    n-dodecanol 0.2
    dimethoxymethane 40.14
    ethylene carbonate 6.96
    cyrene 12.47
    2-ethoxyethyl acetate 5.68
    2-ethylhexyl acetate 0.51
    1,2,4-trichlorobenzene 1.88
    4-methylpyridine 4.06
    dibutyl ether 0.36
    2,6-dimethyl-4-heptanol 0.16
    DEF 6.27
    dimethyl isosorbide 10.77
    tetrachloroethylene 4.77
    eugenol 5.35
    triacetin 4.79
    span 80 4.83
    1,4-butanediol 2.34
    1,1-dichloroethane 0.94
    2-methyl-1-pentanol 0.35
    methyl formate 29.62
    2-methyl-1-butanol 0.5
    n-decane 0.03
    butyronitrile 0.88
    3,7-dimethyl-1-octanol 0.37
    1-chlorooctane 0.16
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.33
    tetrahydropyran 2.92
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 12.24
    1-hexene 0.06
    2-isopropoxyethanol 4.02
    2,2,2-trifluoroethanol 13.63
    methyl butyrate 1.68

    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