I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxours-12-en-3-yl 2-O-I+/--L-arabinopyranosyl-

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  • Identifiers

    CAS number
    117804-10-1

    Molecular formula
    C47H74O19

    SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.55%
    Woody 38.18%
    Spicy 31.98%
    Cooling 26.29%
    Sweet 26.23%
    Balsamic 25.32%
    Amber 23.63%
    Dry 22.57%
    Mint 22.1%
    Warm 21.06%

     

    Flavor
    Bitter 60.82%
    Odorless 32.4%
    Fatty 29.32%
    Sweet-like 27.44%
    Sweet 26.09%
    Bland 25.61%
    Cedarleaf 22.0%
    Patchouli 20.78%
    Sandalwood 20.5%
    Soil 20.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    2.43 (strong acid)

    Molecular weight
    943.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2053°C

    Flash point

    • 257.4 ˚C est.

  • Synonyms

    • DTXSID201104209
    • 117804-10-1
    • I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxours-12-en-3-yl 2-O-I+/--L-arabinopyranosyl-
    • 117804-10-1

  • Applications

    For I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxours-12-en-3-yl 2-O-I+/--L-arabinopyranosyl-, CAS 117804-10-1, the compound can serve as a synthetic intermediate or building block in pharmaceutical research, enabling semi-synthetic modification of natural products and exploration of glycoside-based pharmacophores. It may be evaluated for cosmetics and personal care applications as a glycosylated scaffold with potential as an active ingredient or carrier, and as a fragrance or flavor precursor in fragrance and flavor formulations. In agricultural research, it could be studied as a chiral glycoside scaffold for lead compounds or as a biochemical tool in carbohydrate chemistry workflows, while in academic and industrial settings it may function as a reference compound for glycoside synthesis studies, all subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.94
    methanol 22.11
    isopropanol 0.67
    water 0.1
    ethyl acetate 1.25
    n-propanol 1.09
    acetone 2.86
    n-butanol 0.46
    acetonitrile 1.0
    DMF 32.95
    toluene 0.32
    isobutanol 0.4
    1,4-dioxane 6.16
    methyl acetate 1.91
    THF 9.67
    2-butanone 1.73
    n-pentanol 0.33
    sec-butanol 0.39
    n-hexane 0.02
    ethylene glycol 5.24
    NMP 31.26
    cyclohexane 0.03
    DMSO 32.23
    n-butyl acetate 0.46
    n-octanol 0.4
    chloroform 2.25
    n-propyl acetate 0.54
    acetic acid 21.57
    dichloromethane 2.2
    cyclohexanone 2.17
    propylene glycol 4.04
    isopropyl acetate 0.69
    DMAc 26.93
    2-ethoxyethanol 5.49
    isopentanol 0.26
    n-heptane 0.02
    ethyl formate 1.57
    1,2-dichloroethane 1.12
    n-hexanol 0.29
    2-methoxyethanol 16.04
    isobutyl acetate 0.26
    tetrachloromethane 0.32
    n-pentyl acetate 0.91
    transcutol 9.33
    n-heptanol 0.51
    ethylbenzene 0.12
    MIBK 0.53
    2-propoxyethanol 5.81
    tert-butanol 0.45
    MTBE 0.35
    2-butoxyethanol 3.85
    propionic acid 2.55
    o-xylene 0.24
    formic acid 31.84
    diethyl ether 0.61
    m-xylene 0.22
    p-xylene 0.13
    chlorobenzene 0.34
    dimethyl carbonate 4.62
    n-octane 0.02
    formamide 21.41
    cyclopentanone 5.83
    2-pentanone 1.04
    anisole 0.65
    cyclopentyl methyl ether 1.38
    gamma-butyrolactone 9.05
    1-methoxy-2-propanol 7.4
    pyridine 3.17
    3-pentanone 1.01
    furfural 9.74
    n-dodecane 0.01
    diethylene glycol 9.96
    diisopropyl ether 0.12
    tert-amyl alcohol 0.34
    acetylacetone 3.85
    n-hexadecane 0.01
    acetophenone 1.05
    methyl propionate 2.35
    isopentyl acetate 0.38
    trichloroethylene 3.45
    n-nonanol 0.42
    cyclohexanol 0.38
    benzyl alcohol 0.99
    2-ethylhexanol 0.14
    isooctanol 0.3
    dipropyl ether 0.39
    1,2-dichlorobenzene 0.4
    ethyl lactate 1.35
    propylene carbonate 2.84
    n-methylformamide 14.66
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 2.61
    1-methoxy-2-propyl acetate 2.43
    2-(2-methoxypropoxy) propanol 2.78
    mesitylene 0.12
    ε-caprolactone 2.5
    p-cymene 0.09
    epichlorohydrin 7.28
    1,1,1-trichloroethane 0.56
    2-aminoethanol 4.94
    morpholine-4-carbaldehyde 28.1
    sulfolane 21.51
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.54
    n-hexyl acetate 0.91
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.96
    sec-butyl acetate 0.29
    tert-butyl acetate 0.74
    decalin 0.01
    glycerin 14.17
    diglyme 8.93
    acrylic acid 6.09
    isopropyl myristate 0.2
    n-butyric acid 1.79
    acetyl acetate 1.76
    di(2-ethylhexyl) phthalate 0.5
    ethyl propionate 0.59
    nitromethane 25.74
    1,2-diethoxyethane 1.27
    benzonitrile 0.56
    trioctyl phosphate 0.33
    1-bromopropane 0.24
    gamma-valerolactone 18.49
    n-decanol 0.23
    triethyl phosphate 0.39
    4-methyl-2-pentanol 0.14
    propionitrile 0.56
    vinylene carbonate 3.48
    1,1,2-trichlorotrifluoroethane 18.61
    DMS 1.68
    cumene 0.08
    2-octanol 0.24
    2-hexanone 0.52
    octyl acetate 0.42
    limonene 0.12
    1,2-dimethoxyethane 6.09
    ethyl orthosilicate 0.34
    tributyl phosphate 0.26
    diacetone alcohol 2.26
    N,N-dimethylaniline 0.59
    acrylonitrile 1.6
    aniline 0.75
    1,3-propanediol 3.81
    bromobenzene 0.27
    dibromomethane 0.81
    1,1,2,2-tetrachloroethane 2.62
    2-methyl-cyclohexyl acetate 0.42
    tetrabutyl urea 0.54
    diisobutyl methanol 0.09
    2-phenylethanol 0.85
    styrene 0.14
    dioctyl adipate 0.52
    dimethyl sulfate 11.03
    ethyl butyrate 0.45
    methyl lactate 6.33
    butyl lactate 1.42
    diethyl carbonate 0.33
    propanediol butyl ether 4.24
    triethyl orthoformate 0.56
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 2.06
    morpholine 6.56
    tert-butylamine 0.12
    n-dodecanol 0.12
    dimethoxymethane 14.91
    ethylene carbonate 2.03
    cyrene 6.11
    2-ethoxyethyl acetate 2.82
    2-ethylhexyl acetate 0.27
    1,2,4-trichlorobenzene 0.71
    4-methylpyridine 1.37
    dibutyl ether 0.2
    2,6-dimethyl-4-heptanol 0.09
    DEF 2.71
    dimethyl isosorbide 4.9
    tetrachloroethylene 2.21
    eugenol 2.21
    triacetin 2.77
    span 80 2.65
    1,4-butanediol 1.38
    1,1-dichloroethane 0.54
    2-methyl-1-pentanol 0.21
    methyl formate 12.69
    2-methyl-1-butanol 0.27
    n-decane 0.02
    butyronitrile 0.33
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.11
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.83
    tetrahydropyran 1.26
    tert-amyl methyl ether 0.35
    2,5,8-trioxanonane 5.42
    1-hexene 0.05
    2-isopropoxyethanol 2.05
    2,2,2-trifluoroethanol 8.07
    methyl butyrate 0.76

    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