(3I(2),5I(2))-3-[(O-I(2)-D-Glucopyranosyl-(1a6)-O-I(2)-D-glucopyranosyl-(1a4)-O-2,6-dideoxy-I(2)-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide

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  • Identifiers

    CAS number
    210637-19-7

    Molecular formula
    C41H64O19

    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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.18%
    Sweet 39.33%
    Woody 25.46%
    Cooling 22.82%
    Vanilla 21.46%
    Spicy 20.75%
    Milky 19.54%
    Mint 19.53%
    Creamy 17.73%
    Warm 16.97%

     

    Flavor
    Bitter 56.77%
    Fatty 45.73%
    Odorless 31.21%
    Sweet 29.46%
    Sweet-like 28.81%
    Bland 23.91%
    Metallic 23.61%
    Cauliflower 21.86%
    Cedarleaf 21.22%
    Alkaline 21.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.6

    pKa est.
    3.54 (weak acid)

    Molecular weight
    860.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    4145°C

    Flash point

    • 270.85 ˚C est.

  • Synonyms

    • DTXSID801100655
    • (3I(2),5I(2))-3-[(O-I(2)-D-Glucopyranosyl-(1a6)-O-I(2)-D-glucopyranosyl-(1a4)-O-2,6-dideoxy-I(2)-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
    • 210637-19-7
    • 210637-19-7

  • Applications

    Chemical name: (3I(2),5I(2))-3-[(O-I(2)-D-Glucopyranosyl-(1a6)-O-I(2)-D-glucopyranosyl-(1a4)-O-2,6-dideoxy-I(2)-D-xylo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide; CAS 210637-19-7 is a glycosylated cardenolide enolide that is commonly used as a pharmaceutical research intermediate or synthetic building block in medicinal chemistry; it is often evaluated in natural products and medicinal chemistry studies as a steroidal glycoside scaffold and can serve as a lead or reference structure for creating glycosylated steroid derivatives. The compound also functions as an analytical standard for method development and verification in LC-MS and NMR analyses of natural products, and as a versatile reagent or reference material in synthetic chemistry workflows aimed at complex glycosides. In addition, it supports natural products research by providing a well-defined glycosylated framework for structure-activity investigations and analytical method development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.91
    methanol 17.53
    isopropanol 0.21
    water 0.38
    ethyl acetate 1.03
    n-propanol 0.51
    acetone 1.91
    n-butanol 0.26
    acetonitrile 0.87
    DMF 35.71
    toluene 0.31
    isobutanol 0.17
    1,4-dioxane 5.49
    methyl acetate 1.34
    THF 6.21
    2-butanone 1.05
    n-pentanol 0.19
    sec-butanol 0.15
    n-hexane 0.01
    ethylene glycol 4.73
    NMP 29.7
    cyclohexane 0.02
    DMSO 30.78
    n-butyl acetate 0.32
    n-octanol 0.33
    chloroform 1.59
    n-propyl acetate 0.4
    acetic acid 15.12
    dichloromethane 2.06
    cyclohexanone 1.9
    propylene glycol 2.29
    isopropyl acetate 0.54
    DMAc 21.36
    2-ethoxyethanol 4.5
    isopentanol 0.14
    n-heptane 0.02
    ethyl formate 1.58
    1,2-dichloroethane 0.76
    n-hexanol 0.16
    2-methoxyethanol 15.95
    isobutyl acetate 0.19
    tetrachloromethane 0.16
    n-pentyl acetate 0.86
    transcutol 10.68
    n-heptanol 0.36
    ethylbenzene 0.1
    MIBK 0.43
    2-propoxyethanol 4.25
    tert-butanol 0.13
    MTBE 0.13
    2-butoxyethanol 3.46
    propionic acid 1.74
    o-xylene 0.2
    formic acid 58.48
    diethyl ether 0.35
    m-xylene 0.2
    p-xylene 0.11
    chlorobenzene 0.34
    dimethyl carbonate 5.63
    n-octane 0.01
    formamide 35.28
    cyclopentanone 4.69
    2-pentanone 0.79
    anisole 0.66
    cyclopentyl methyl ether 1.18
    gamma-butyrolactone 8.82
    1-methoxy-2-propanol 5.64
    pyridine 3.09
    3-pentanone 0.8
    furfural 17.27
    n-dodecane 0.01
    diethylene glycol 9.06
    diisopropyl ether 0.06
    tert-amyl alcohol 0.12
    acetylacetone 4.16
    n-hexadecane 0.01
    acetophenone 1.17
    methyl propionate 2.08
    isopentyl acetate 0.23
    trichloroethylene 3.07
    n-nonanol 0.35
    cyclohexanol 0.23
    benzyl alcohol 0.91
    2-ethylhexanol 0.09
    isooctanol 0.22
    dipropyl ether 0.3
    1,2-dichlorobenzene 0.44
    ethyl lactate 1.22
    propylene carbonate 2.88
    n-methylformamide 16.23
    2-pentanol 0.1
    n-pentane 0.01
    1-propoxy-2-propanol 1.84
    1-methoxy-2-propyl acetate 2.07
    2-(2-methoxypropoxy) propanol 2.6
    mesitylene 0.1
    ε-caprolactone 2.3
    p-cymene 0.09
    epichlorohydrin 6.85
    1,1,1-trichloroethane 0.3
    2-aminoethanol 3.32
    morpholine-4-carbaldehyde 36.85
    sulfolane 22.12
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.9
    n-hexyl acetate 0.82
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.31
    sec-butyl acetate 0.21
    tert-butyl acetate 0.53
    decalin 0.01
    glycerin 13.17
    diglyme 10.84
    acrylic acid 5.57
    isopropyl myristate 0.19
    n-butyric acid 1.4
    acetyl acetate 1.7
    di(2-ethylhexyl) phthalate 0.51
    ethyl propionate 0.54
    nitromethane 32.04
    1,2-diethoxyethane 1.15
    benzonitrile 0.69
    trioctyl phosphate 0.31
    1-bromopropane 0.14
    gamma-valerolactone 23.14
    n-decanol 0.19
    triethyl phosphate 0.34
    4-methyl-2-pentanol 0.07
    propionitrile 0.43
    vinylene carbonate 4.89
    1,1,2-trichlorotrifluoroethane 19.85
    DMS 1.64
    cumene 0.06
    2-octanol 0.17
    2-hexanone 0.34
    octyl acetate 0.4
    limonene 0.1
    1,2-dimethoxyethane 4.97
    ethyl orthosilicate 0.28
    tributyl phosphate 0.27
    diacetone alcohol 1.62
    N,N-dimethylaniline 0.54
    acrylonitrile 1.61
    aniline 0.68
    1,3-propanediol 2.56
    bromobenzene 0.29
    dibromomethane 0.59
    1,1,2,2-tetrachloroethane 1.75
    2-methyl-cyclohexyl acetate 0.31
    tetrabutyl urea 0.56
    diisobutyl methanol 0.06
    2-phenylethanol 0.65
    styrene 0.13
    dioctyl adipate 0.54
    dimethyl sulfate 14.61
    ethyl butyrate 0.38
    methyl lactate 6.6
    butyl lactate 1.38
    diethyl carbonate 0.28
    propanediol butyl ether 4.08
    triethyl orthoformate 0.47
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 2.26
    morpholine 4.91
    tert-butylamine 0.04
    n-dodecanol 0.11
    dimethoxymethane 16.4
    ethylene carbonate 2.26
    cyrene 6.33
    2-ethoxyethyl acetate 3.09
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.64
    4-methylpyridine 1.5
    dibutyl ether 0.19
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.88
    dimethyl isosorbide 5.46
    tetrachloroethylene 1.5
    eugenol 2.72
    triacetin 3.03
    span 80 2.51
    1,4-butanediol 0.87
    1,1-dichloroethane 0.3
    2-methyl-1-pentanol 0.1
    methyl formate 16.33
    2-methyl-1-butanol 0.14
    n-decane 0.02
    butyronitrile 0.28
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.09
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.43
    tetrahydropyran 0.8
    tert-amyl methyl ether 0.17
    2,5,8-trioxanonane 6.68
    1-hexene 0.03
    2-isopropoxyethanol 1.46
    2,2,2-trifluoroethanol 8.28
    methyl butyrate 0.66

    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