(3beta,5beta,11alpha)-3-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide

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  • Identifiers

    CAS number
    210637-15-3

    Molecular formula
    C35H54O14

    SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.85%
    Sweet 32.91%
    Woody 28.09%
    Spicy 24.85%
    Cooling 23.15%
    Vanilla 21.1%
    Mint 20.5%
    Milky 19.38%
    Balsamic 18.05%
    Creamy 17.88%

     

    Flavor
    Bitter 61.07%
    Fatty 45.45%
    Sweet-like 27.13%
    Odorless 26.35%
    Metallic 23.91%
    Bland 22.62%
    Cedarleaf 21.92%
    Cauliflower 21.34%
    Sweet 21.27%
    Alkaline 20.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    4.76 (weak acid)

    Molecular weight
    698.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2518°C

    Flash point

    • 283.54 ˚C est.

  • Synonyms

    • 210637-15-3
    • (3beta,5beta,11alpha)-3-((2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,11,14-trihydroxycard-20(22)-enolide
    • (3beta,5beta,11alpha)-3-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide
    • RefChem:207950
    • Corchorusoside A
    • CHEBI:169844
    • DTXSID301106189
    • (3I(2),5I(2),11I+/-)-3-[(2,6-Dideoxy-4-O-I(2)-D-glucopyranosyl-I(2)-D-ribo-hexopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide
    • 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
    • 210637-15-3

  • Applications

    The compound, (3beta,5beta,11alpha)-3-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide (CAS 210637-15-3), is a glycosylated cardenolide lactone. In pharmaceutical research it may be explored as a pharmacological lead or biochemical probe to study Na+/K+-ATPase interactions, and as a scaffold for semi-synthetic derivatives of cardenolide glycosides. In analytical and natural products chemistry it is used as a reference standard and as a model compound for method development, isolation workflows, and SAR investigations. It can serve as a building block in the synthesis of related glycosylated steroid lactones and as a chiral scaffold for medicinal chemistry exploration. Its applications are primarily in research and development contexts, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.98
    methanol 38.3
    isopropanol 0.65
    water 0.35
    ethyl acetate 2.05
    n-propanol 1.33
    acetone 8.32
    n-butanol 0.62
    acetonitrile 2.47
    DMF 70.07
    toluene 0.42
    isobutanol 0.43
    1,4-dioxane 13.15
    methyl acetate 2.72
    THF 20.48
    2-butanone 2.76
    n-pentanol 0.48
    sec-butanol 0.33
    n-hexane 0.01
    ethylene glycol 8.95
    NMP 43.71
    cyclohexane 0.03
    DMSO 95.26
    n-butyl acetate 0.65
    n-octanol 0.65
    chloroform 3.54
    n-propyl acetate 0.96
    acetic acid 40.95
    dichloromethane 4.32
    cyclohexanone 4.82
    propylene glycol 4.33
    isopropyl acetate 1.08
    DMAc 38.84
    2-ethoxyethanol 11.62
    isopentanol 0.32
    n-heptane 0.02
    ethyl formate 3.62
    1,2-dichloroethane 1.82
    n-hexanol 0.36
    2-methoxyethanol 34.46
    isobutyl acetate 0.46
    tetrachloromethane 0.36
    n-pentyl acetate 1.51
    transcutol 15.49
    n-heptanol 0.71
    ethylbenzene 0.18
    MIBK 1.02
    2-propoxyethanol 8.91
    tert-butanol 0.39
    MTBE 0.27
    2-butoxyethanol 6.19
    propionic acid 3.25
    o-xylene 0.27
    formic acid 75.11
    diethyl ether 0.79
    m-xylene 0.27
    p-xylene 0.22
    chlorobenzene 0.66
    dimethyl carbonate 7.94
    n-octane 0.02
    formamide 55.96
    cyclopentanone 12.9
    2-pentanone 2.03
    anisole 1.3
    cyclopentyl methyl ether 1.97
    gamma-butyrolactone 18.26
    1-methoxy-2-propanol 11.28
    pyridine 6.64
    3-pentanone 1.61
    furfural 26.09
    n-dodecane 0.01
    diethylene glycol 17.56
    diisopropyl ether 0.11
    tert-amyl alcohol 0.26
    acetylacetone 9.91
    n-hexadecane 0.02
    acetophenone 2.27
    methyl propionate 3.45
    isopentyl acetate 0.51
    trichloroethylene 6.87
    n-nonanol 0.68
    cyclohexanol 0.42
    benzyl alcohol 1.88
    2-ethylhexanol 0.18
    isooctanol 0.43
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.76
    ethyl lactate 2.1
    propylene carbonate 5.56
    n-methylformamide 30.94
    2-pentanol 0.2
    n-pentane 0.01
    1-propoxy-2-propanol 3.35
    1-methoxy-2-propyl acetate 3.12
    2-(2-methoxypropoxy) propanol 4.25
    mesitylene 0.14
    ε-caprolactone 4.61
    p-cymene 0.13
    epichlorohydrin 16.93
    1,1,1-trichloroethane 0.73
    2-aminoethanol 7.62
    morpholine-4-carbaldehyde 53.35
    sulfolane 44.38
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.13
    n-hexyl acetate 1.55
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 7.2
    sec-butyl acetate 0.43
    tert-butyl acetate 1.04
    decalin 0.01
    glycerin 19.6
    diglyme 16.44
    acrylic acid 9.02
    isopropyl myristate 0.37
    n-butyric acid 2.96
    acetyl acetate 3.32
    di(2-ethylhexyl) phthalate 0.95
    ethyl propionate 0.99
    nitromethane 68.26
    1,2-diethoxyethane 2.15
    benzonitrile 1.5
    trioctyl phosphate 0.6
    1-bromopropane 0.29
    gamma-valerolactone 47.92
    n-decanol 0.38
    triethyl phosphate 0.53
    4-methyl-2-pentanol 0.14
    propionitrile 1.02
    vinylene carbonate 8.46
    1,1,2-trichlorotrifluoroethane 31.57
    DMS 2.41
    cumene 0.11
    2-octanol 0.33
    2-hexanone 0.93
    octyl acetate 0.75
    limonene 0.15
    1,2-dimethoxyethane 12.33
    ethyl orthosilicate 0.44
    tributyl phosphate 0.51
    diacetone alcohol 3.18
    N,N-dimethylaniline 0.95
    acrylonitrile 3.3
    aniline 1.07
    1,3-propanediol 6.29
    bromobenzene 0.54
    dibromomethane 1.32
    1,1,2,2-tetrachloroethane 3.75
    2-methyl-cyclohexyl acetate 0.64
    tetrabutyl urea 1.11
    diisobutyl methanol 0.11
    2-phenylethanol 1.37
    styrene 0.23
    dioctyl adipate 1.03
    dimethyl sulfate 18.92
    ethyl butyrate 0.68
    methyl lactate 8.84
    butyl lactate 2.2
    diethyl carbonate 0.46
    propanediol butyl ether 6.65
    triethyl orthoformate 0.74
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 3.33
    morpholine 11.35
    tert-butylamine 0.1
    n-dodecanol 0.22
    dimethoxymethane 30.06
    ethylene carbonate 4.47
    cyrene 10.71
    2-ethoxyethyl acetate 4.73
    2-ethylhexyl acetate 0.38
    1,2,4-trichlorobenzene 1.14
    4-methylpyridine 2.86
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.11
    DEF 4.89
    dimethyl isosorbide 8.35
    tetrachloroethylene 3.04
    eugenol 4.18
    triacetin 4.26
    span 80 4.02
    1,4-butanediol 2.31
    1,1-dichloroethane 0.78
    2-methyl-1-pentanol 0.25
    methyl formate 30.36
    2-methyl-1-butanol 0.3
    n-decane 0.03
    butyronitrile 0.68
    3,7-dimethyl-1-octanol 0.31
    1-chlorooctane 0.15
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.97
    tetrahydropyran 1.99
    tert-amyl methyl ether 0.27
    2,5,8-trioxanonane 10.4
    1-hexene 0.05
    2-isopropoxyethanol 3.65
    2,2,2-trifluoroethanol 15.27
    methyl butyrate 1.34

    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