3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    210637-16-4

    Molecular formula
    C35H54O13

    SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)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 59.38%
    Sweet 30.98%
    Woody 28.6%
    Spicy 27.28%
    Cooling 24.2%
    Mint 22.3%
    Vanilla 21.25%
    Balsamic 19.08%
    Milky 19.02%
    Warm 17.91%

     

    Flavor
    Bitter 57.23%
    Fatty 46.07%
    Sweet-like 26.66%
    Odorless 25.44%
    Metallic 24.43%
    Bland 22.41%
    Cedarleaf 22.37%
    Cauliflower 21.48%
    Alkaline 21.18%
    Beet 20.7%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    4.5 (weak acid)

    Molecular weight
    682.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1679°C

    Flash point

    • 274.07 ˚C est.

  • Synonyms

    • SCHEMBL20138501
    • DTXSID001107138
    • 210637-16-4
    • (3I(2),5I(2),11I+/-)-3-[(2,6-Dideoxy-4-O-I(2)-D-glucopyranosyl-I(2)-D-ribo-hexopyranosyl)oxy]-11,14-dihydroxycard-20(22)-enolide
    • 210637-16-4

  • Applications

    The compound 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CAS 210637-16-4) is a highly functionalized steroidal glycoside featuring a cardenolide-like γ-lactone and a polyhydroxylated sugar chain. In practice, its primary roles are as an intermediate or lead scaffold in pharmaceutical and natural-product chemistry, where steroid glycosides are explored for cardiotonic drug development and structure-activity relationship (SAR) studies. It may also be used as an analytical reference material or biochemical probe in LC-MS and NMR workflows for cardiac glycosides. Given the glycosidic and lactone motifs, the compound is often evaluated as a starting point for medicinal chemistry programs targeting Na+/K+-ATPase inhibition and can serve as a chiral building block in research and development under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.28
    methanol 22.5
    isopropanol 0.5
    water 0.17
    ethyl acetate 1.24
    n-propanol 1.02
    acetone 6.26
    n-butanol 0.51
    acetonitrile 1.51
    DMF 34.08
    toluene 0.36
    isobutanol 0.36
    1,4-dioxane 8.85
    methyl acetate 1.54
    THF 15.81
    2-butanone 2.12
    n-pentanol 0.46
    sec-butanol 0.27
    n-hexane 0.01
    ethylene glycol 4.38
    NMP 26.1
    cyclohexane 0.02
    DMSO 59.85
    n-butyl acetate 0.55
    n-octanol 0.63
    chloroform 2.47
    n-propyl acetate 0.65
    acetic acid 22.12
    dichloromethane 2.67
    cyclohexanone 4.05
    propylene glycol 2.42
    isopropyl acetate 0.76
    DMAc 23.81
    2-ethoxyethanol 8.1
    isopentanol 0.3
    n-heptane 0.02
    ethyl formate 2.22
    1,2-dichloroethane 1.3
    n-hexanol 0.37
    2-methoxyethanol 20.07
    isobutyl acetate 0.39
    tetrachloromethane 0.3
    n-pentyl acetate 1.38
    transcutol 12.48
    n-heptanol 0.73
    ethylbenzene 0.15
    MIBK 0.93
    2-propoxyethanol 6.86
    tert-butanol 0.33
    MTBE 0.24
    2-butoxyethanol 5.48
    propionic acid 1.91
    o-xylene 0.23
    formic acid 31.95
    diethyl ether 0.58
    m-xylene 0.25
    p-xylene 0.2
    chlorobenzene 0.52
    dimethyl carbonate 3.9
    n-octane 0.02
    formamide 24.96
    cyclopentanone 9.16
    2-pentanone 1.6
    anisole 0.92
    cyclopentyl methyl ether 1.44
    gamma-butyrolactone 10.99
    1-methoxy-2-propanol 7.33
    pyridine 4.68
    3-pentanone 1.21
    furfural 15.75
    n-dodecane 0.01
    diethylene glycol 11.49
    diisopropyl ether 0.1
    tert-amyl alcohol 0.23
    acetylacetone 6.76
    n-hexadecane 0.02
    acetophenone 1.71
    methyl propionate 2.0
    isopentyl acetate 0.5
    trichloroethylene 4.22
    n-nonanol 0.68
    cyclohexanol 0.34
    benzyl alcohol 1.52
    2-ethylhexanol 0.18
    isooctanol 0.45
    dipropyl ether 0.43
    1,2-dichlorobenzene 0.56
    ethyl lactate 1.43
    propylene carbonate 3.23
    n-methylformamide 15.34
    2-pentanol 0.17
    n-pentane 0.01
    1-propoxy-2-propanol 2.65
    1-methoxy-2-propyl acetate 2.34
    2-(2-methoxypropoxy) propanol 3.67
    mesitylene 0.13
    ε-caprolactone 3.36
    p-cymene 0.14
    epichlorohydrin 11.25
    1,1,1-trichloroethane 0.57
    2-aminoethanol 4.65
    morpholine-4-carbaldehyde 30.98
    sulfolane 28.5
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.65
    n-hexyl acetate 1.46
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.35
    sec-butyl acetate 0.33
    tert-butyl acetate 0.8
    decalin 0.01
    glycerin 10.37
    diglyme 13.0
    acrylic acid 4.73
    isopropyl myristate 0.36
    n-butyric acid 1.96
    acetyl acetate 2.11
    di(2-ethylhexyl) phthalate 0.9
    ethyl propionate 0.63
    nitromethane 31.55
    1,2-diethoxyethane 1.85
    benzonitrile 1.15
    trioctyl phosphate 0.59
    1-bromopropane 0.23
    gamma-valerolactone 31.14
    n-decanol 0.39
    triethyl phosphate 0.42
    4-methyl-2-pentanol 0.14
    propionitrile 0.69
    vinylene carbonate 4.88
    1,1,2-trichlorotrifluoroethane 18.68
    DMS 1.64
    cumene 0.1
    2-octanol 0.32
    2-hexanone 0.86
    octyl acetate 0.7
    limonene 0.15
    1,2-dimethoxyethane 8.71
    ethyl orthosilicate 0.36
    tributyl phosphate 0.46
    diacetone alcohol 2.48
    N,N-dimethylaniline 0.74
    acrylonitrile 1.96
    aniline 0.83
    1,3-propanediol 4.35
    bromobenzene 0.41
    dibromomethane 0.92
    1,1,2,2-tetrachloroethane 2.52
    2-methyl-cyclohexyl acetate 0.6
    tetrabutyl urea 0.97
    diisobutyl methanol 0.11
    2-phenylethanol 1.32
    styrene 0.19
    dioctyl adipate 0.92
    dimethyl sulfate 8.97
    ethyl butyrate 0.54
    methyl lactate 4.79
    butyl lactate 1.91
    diethyl carbonate 0.34
    propanediol butyl ether 5.67
    triethyl orthoformate 0.59
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.76
    morpholine 7.62
    tert-butylamine 0.09
    n-dodecanol 0.22
    dimethoxymethane 16.4
    ethylene carbonate 2.78
    cyrene 7.98
    2-ethoxyethyl acetate 3.82
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 0.88
    4-methylpyridine 2.08
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.11
    DEF 3.03
    dimethyl isosorbide 6.89
    tetrachloroethylene 2.23
    eugenol 3.53
    triacetin 3.11
    span 80 3.48
    1,4-butanediol 1.84
    1,1-dichloroethane 0.57
    2-methyl-1-pentanol 0.26
    methyl formate 14.11
    2-methyl-1-butanol 0.27
    n-decane 0.03
    butyronitrile 0.52
    3,7-dimethyl-1-octanol 0.32
    1-chlorooctane 0.15
    1-chlorotetradecane 0.05
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.76
    tetrahydropyran 1.58
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 8.34
    1-hexene 0.05
    2-isopropoxyethanol 2.96
    2,2,2-trifluoroethanol 7.55
    methyl butyrate 0.9

    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