(3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one

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  • Identifiers

    CAS number
    187144-80-5

    Molecular formula
    C50H80O23

    SMILES
    CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)C(C[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.82%
    Sweet 30.84%
    Woody 28.1%
    Cooling 26.12%
    Spicy 22.08%
    Mint 21.18%
    Warm 18.29%
    Milky 17.99%
    Savory 17.15%
    Vanilla 16.81%

     

    Flavor
    Bitter 55.35%
    Fatty 36.77%
    Odorless 33.99%
    Sweet 29.36%
    Sweet-like 29.15%
    Bland 25.78%
    Metallic 21.11%
    Cedarleaf 20.95%
    Cauliflower 20.81%
    Alkaline 20.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.6

    pKa est.
    4.82 (weak acid)

    Molecular weight
    1049.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    4014°C

    Flash point

    • 240.56 ˚C est.

  • Synonyms

    • DTXSID701099435
    • (3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one
    • 187144-80-5
    • 187144-80-5

  • Applications

    Chemical name: (3I(2),5I+/-,25R)-3-[(O-I(2)-L-Arabinopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-26-(I(2)-D-glucopyranosyloxy)-23-(hydroxymethyl)furost-20(22)-en-6-one; CAS number: 187144-80-5. In real-world applications, this complex steroidal glycoside is primarily considered as an intermediate or reference compound for the synthesis and study of steroidal glycosides. It may act as a natural-sourced surfactant/emulsifier in formulation studies for cosmetics, personal care, and cleaning products. It can serve as a starting material for enzymatic or chemical modification to produce other glycosylated steroids for pharmaceutical research. It is often evaluated as an analytical reference standard in LC-MS/HPLC methods and as a scaffold for glycosylation chemistry to tune solubility and bioactivity. Additionally, it may be explored as an adjuvant or carrier component in agricultural formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.53
    methanol 5.97
    isopropanol 0.12
    water 0.2
    ethyl acetate 0.29
    n-propanol 0.25
    acetone 0.89
    n-butanol 0.14
    acetonitrile 0.39
    DMF 9.91
    toluene 0.12
    isobutanol 0.09
    1,4-dioxane 1.85
    methyl acetate 0.4
    THF 2.55
    2-butanone 0.46
    n-pentanol 0.13
    sec-butanol 0.07
    n-hexane 0.0
    ethylene glycol 1.71
    NMP 10.54
    cyclohexane 0.01
    DMSO 14.34
    n-butyl acetate 0.18
    n-octanol 0.24
    chloroform 0.46
    n-propyl acetate 0.2
    acetic acid 5.52
    dichloromethane 0.54
    cyclohexanone 0.87
    propylene glycol 0.81
    isopropyl acetate 0.19
    DMAc 7.82
    2-ethoxyethanol 2.32
    isopentanol 0.08
    n-heptane 0.01
    ethyl formate 0.57
    1,2-dichloroethane 0.26
    n-hexanol 0.11
    2-methoxyethanol 4.98
    isobutyl acetate 0.12
    tetrachloromethane 0.07
    n-pentyl acetate 0.52
    transcutol 5.58
    n-heptanol 0.28
    ethylbenzene 0.05
    MIBK 0.22
    2-propoxyethanol 2.05
    tert-butanol 0.07
    MTBE 0.06
    2-butoxyethanol 2.31
    propionic acid 0.58
    o-xylene 0.08
    formic acid 17.33
    diethyl ether 0.14
    m-xylene 0.09
    p-xylene 0.06
    chlorobenzene 0.14
    dimethyl carbonate 1.33
    n-octane 0.01
    formamide 10.82
    cyclopentanone 1.83
    2-pentanone 0.37
    anisole 0.27
    cyclopentyl methyl ether 0.43
    gamma-butyrolactone 2.7
    1-methoxy-2-propanol 1.99
    pyridine 1.17
    3-pentanone 0.3
    furfural 6.06
    n-dodecane 0.01
    diethylene glycol 3.83
    diisopropyl ether 0.03
    tert-amyl alcohol 0.06
    acetylacetone 1.42
    n-hexadecane 0.01
    acetophenone 0.52
    methyl propionate 0.55
    isopentyl acetate 0.16
    trichloroethylene 0.87
    n-nonanol 0.26
    cyclohexanol 0.1
    benzyl alcohol 0.46
    2-ethylhexanol 0.07
    isooctanol 0.16
    dipropyl ether 0.16
    1,2-dichlorobenzene 0.16
    ethyl lactate 0.56
    propylene carbonate 0.9
    n-methylformamide 4.72
    2-pentanol 0.05
    n-pentane 0.0
    1-propoxy-2-propanol 0.98
    1-methoxy-2-propyl acetate 0.89
    2-(2-methoxypropoxy) propanol 1.51
    mesitylene 0.05
    ε-caprolactone 0.92
    p-cymene 0.06
    epichlorohydrin 2.35
    1,1,1-trichloroethane 0.1
    2-aminoethanol 1.48
    morpholine-4-carbaldehyde 12.94
    sulfolane 8.56
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.36
    n-hexyl acetate 0.52
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.59
    sec-butyl acetate 0.11
    tert-butyl acetate 0.21
    decalin 0.01
    glycerin 4.29
    diglyme 5.46
    acrylic acid 1.79
    isopropyl myristate 0.12
    n-butyric acid 0.49
    acetyl acetate 0.53
    di(2-ethylhexyl) phthalate 0.36
    ethyl propionate 0.19
    nitromethane 9.0
    1,2-diethoxyethane 0.65
    benzonitrile 0.35
    trioctyl phosphate 0.22
    1-bromopropane 0.06
    gamma-valerolactone 8.56
    n-decanol 0.15
    triethyl phosphate 0.17
    4-methyl-2-pentanol 0.04
    propionitrile 0.18
    vinylene carbonate 1.46
    1,1,2-trichlorotrifluoroethane 6.46
    DMS 0.61
    cumene 0.04
    2-octanol 0.12
    2-hexanone 0.24
    octyl acetate 0.26
    limonene 0.06
    1,2-dimethoxyethane 2.38
    ethyl orthosilicate 0.15
    tributyl phosphate 0.16
    diacetone alcohol 0.7
    N,N-dimethylaniline 0.25
    acrylonitrile 0.56
    aniline 0.25
    1,3-propanediol 1.07
    bromobenzene 0.11
    dibromomethane 0.19
    1,1,2,2-tetrachloroethane 0.54
    2-methyl-cyclohexyl acetate 0.21
    tetrabutyl urea 0.36
    diisobutyl methanol 0.04
    2-phenylethanol 0.43
    styrene 0.06
    dioctyl adipate 0.36
    dimethyl sulfate 3.5
    ethyl butyrate 0.19
    methyl lactate 1.77
    butyl lactate 0.86
    diethyl carbonate 0.13
    propanediol butyl ether 2.68
    triethyl orthoformate 0.24
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.17
    morpholine 1.84
    tert-butylamine 0.02
    n-dodecanol 0.08
    dimethoxymethane 4.14
    ethylene carbonate 0.75
    cyrene 3.68
    2-ethoxyethyl acetate 1.57
    2-ethylhexyl acetate 0.13
    1,2,4-trichlorobenzene 0.24
    4-methylpyridine 0.57
    dibutyl ether 0.12
    2,6-dimethyl-4-heptanol 0.04
    DEF 0.99
    dimethyl isosorbide 3.09
    tetrachloroethylene 0.5
    eugenol 1.61
    triacetin 1.4
    span 80 1.55
    1,4-butanediol 0.6
    1,1-dichloroethane 0.11
    2-methyl-1-pentanol 0.08
    methyl formate 4.49
    2-methyl-1-butanol 0.08
    n-decane 0.01
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 0.19
    tetrahydropyran 0.33
    tert-amyl methyl ether 0.07
    2,5,8-trioxanonane 3.51
    1-hexene 0.02
    2-isopropoxyethanol 0.95
    2,2,2-trifluoroethanol 2.64
    methyl butyrate 0.28

    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