Cymarin

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  • Identifiers

    CAS number
    508-77-0

    Molecular formula
    C30H44O9

    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)C=O)OC)O

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 42.89%
    Woody 36.97%
    Spicy 28.41%
    Sweet 27.78%
    Mint 24.28%
    Cooling 21.38%
    Lactonic 20.23%
    Fresh 18.81%
    Warm 17.73%
    Herbal 17.55%

     

    Flavor
    Bitter 72.05%
    Fatty 38.11%
    Sweet-like 22.79%
    Cedarleaf 22.39%
    Metallic 22.09%
    Alkaline 20.6%
    Cauliflower 20.45%
    Beet 20.42%
    Soil 20.25%
    Naphthalic 20.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    4.94 (weak acid)

    Molecular weight
    548.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    361°C

    Flash point

    • 266.38 ˚C est.

  • Synonyms

    • CYMARIN
    • Cymarine
    • 508-77-0
    • K-Strophanthin-alpha
    • UK3LS8435E
    • DTXSID20871714
    • NSC-7522
    • Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-
    • Tsimarin
    • Zimarin
    • h Strophanthin
    • h-Strophanthin
    • (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • k Strophanthin alpha
    • (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
    • RefChem:130106
    • DTXCID601478288
    • 208-087-9
    • Stropheantin K
    • Alvonal MR
    • Strofantidina cimaroside
    • Strophanthidin-D-cymarosid
    • UNII-UK3LS8435E
    • Cymarin (VAN)
    • Strofantidina cimaroside [Italian]
    • WV 90043a
    • NSC 7522
    • Strophanthidin-D-cymarosid [German]
    • EINECS 208-087-9
    • BRN 0101370
    • CHEBI:4037
    • MEGxp0_001730
    • CHEMBL1075788
    • 5-18-05-00129 (Beilstein Handbook Reference)
    • MFCD00003669
    • k-Strophanthin-.alpha.
    • 5-beta-Card-20(22)-enolide, 3-beta-(beta-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-
    • (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • AC1L9BRZ
    • XQCGNURMLWFQJR-ZNDDOCHDSA-N
    • CYMARIN [MI]
    • CYMARIN [MART.]
    • CYMARIN [WHO-DD]
    • SCHEMBL641739
    • orb1984209
    • Cymarin, >=96% (HPLC)
    • STOCK1N-53317
    • ACon0_000820
    • ACon1_001275
    • BDBM50255121
    • Strophanthidin 3-O-beta-D-cymaroside
    • AKOS030503859
    • DB13240
    • EBC-618351
    • SMP1_000086
    • NCGC00169509-01
    • NCGC00169509-02
    • (1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-7-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
    • DA-62603
    • FC156960
    • HY-111934
    • CS-0094132
    • C08859
    • AO-774/41465371
    • Q5199357
    • BRD-K08486545-001-01-8
    • (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-(((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenant
    • 3.BETA.-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-5.BETA.,14.BETA.-CARD-20(22)-ENOLIDE
    • 3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide
    • 508-77-0

  • Applications

    Cymarin (CAS 508-77-0) is a steroidal glycoside that finds practical use primarily in pharmaceutical research and chemical synthesis; in practice, it is used as a reference standard for cardiac glycosides and as a scaffold for structure–activity investigations, supports analytical method development (HPLC/LC‑MS) and quality control of plant extracts containing cardiac glycosides, serves as an intermediate for the synthesis or modification of related glycosides, and is employed in academic and industrial research on glycoside biosynthesis and pharmacology, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.79
    methanol 56.05
    isopropanol 1.84
    water 0.1
    ethyl acetate 7.67
    n-propanol 5.74
    acetone 14.27
    n-butanol 3.12
    acetonitrile 5.41
    DMF 100.19
    toluene 2.14
    isobutanol 1.72
    1,4-dioxane 26.4
    methyl acetate 7.51
    THF 53.69
    2-butanone 8.29
    n-pentanol 1.57
    sec-butanol 1.06
    n-hexane 0.03
    ethylene glycol 8.15
    NMP 92.46
    cyclohexane 0.07
    DMSO 84.47
    n-butyl acetate 1.83
    n-octanol 0.95
    chloroform 32.73
    n-propyl acetate 2.52
    acetic acid 69.92
    dichloromethane 31.15
    cyclohexanone 17.75
    propylene glycol 6.5
    isopropyl acetate 3.47
    DMAc 67.61
    2-ethoxyethanol 21.37
    isopentanol 1.41
    n-heptane 0.04
    ethyl formate 9.64
    1,2-dichloroethane 9.35
    n-hexanol 1.19
    2-methoxyethanol 71.46
    isobutyl acetate 1.27
    tetrachloromethane 1.85
    n-pentyl acetate 2.93
    transcutol 23.85
    n-heptanol 1.39
    ethylbenzene 0.63
    MIBK 2.86
    2-propoxyethanol 21.65
    tert-butanol 0.94
    MTBE 0.73
    2-butoxyethanol 11.85
    propionic acid 11.12
    o-xylene 0.96
    formic acid 65.92
    diethyl ether 2.2
    m-xylene 1.06
    p-xylene 0.64
    chlorobenzene 4.24
    dimethyl carbonate 16.8
    n-octane 0.02
    formamide 68.32
    cyclopentanone 40.04
    2-pentanone 6.73
    anisole 4.3
    cyclopentyl methyl ether 6.69
    gamma-butyrolactone 60.86
    1-methoxy-2-propanol 27.32
    pyridine 27.0
    3-pentanone 4.91
    furfural 64.9
    n-dodecane 0.02
    diethylene glycol 26.96
    diisopropyl ether 0.29
    tert-amyl alcohol 0.71
    acetylacetone 19.23
    n-hexadecane 0.02
    acetophenone 6.2
    methyl propionate 11.82
    isopentyl acetate 1.61
    trichloroethylene 40.16
    n-nonanol 1.09
    cyclohexanol 1.68
    benzyl alcohol 5.86
    2-ethylhexanol 0.52
    isooctanol 0.9
    dipropyl ether 1.11
    1,2-dichlorobenzene 4.31
    ethyl lactate 4.55
    propylene carbonate 19.06
    n-methylformamide 63.36
    2-pentanol 0.82
    n-pentane 0.04
    1-propoxy-2-propanol 7.54
    1-methoxy-2-propyl acetate 8.04
    2-(2-methoxypropoxy) propanol 7.26
    mesitylene 0.45
    ε-caprolactone 18.81
    p-cymene 0.34
    epichlorohydrin 62.18
    1,1,1-trichloroethane 4.27
    2-aminoethanol 15.74
    morpholine-4-carbaldehyde 96.64
    sulfolane 82.62
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.39
    n-hexyl acetate 3.1
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 11.15
    sec-butyl acetate 1.28
    tert-butyl acetate 2.89
    decalin 0.04
    glycerin 25.79
    diglyme 26.23
    acrylic acid 23.02
    isopropyl myristate 0.7
    n-butyric acid 14.49
    acetyl acetate 10.04
    di(2-ethylhexyl) phthalate 1.88
    ethyl propionate 3.03
    nitromethane 109.73
    1,2-diethoxyethane 3.12
    benzonitrile 4.92
    trioctyl phosphate 1.12
    1-bromopropane 1.67
    gamma-valerolactone 125.98
    n-decanol 0.57
    triethyl phosphate 1.64
    4-methyl-2-pentanol 0.53
    propionitrile 3.81
    vinylene carbonate 28.95
    1,1,2-trichlorotrifluoroethane 78.11
    DMS 5.2
    cumene 0.33
    2-octanol 0.48
    2-hexanone 2.34
    octyl acetate 1.34
    limonene 0.4
    1,2-dimethoxyethane 21.25
    ethyl orthosilicate 1.33
    tributyl phosphate 1.05
    diacetone alcohol 7.12
    N,N-dimethylaniline 2.28
    acrylonitrile 10.72
    aniline 5.39
    1,3-propanediol 17.5
    bromobenzene 3.61
    dibromomethane 9.84
    1,1,2,2-tetrachloroethane 20.87
    2-methyl-cyclohexyl acetate 1.9
    tetrabutyl urea 1.81
    diisobutyl methanol 0.3
    2-phenylethanol 4.39
    styrene 0.9
    dioctyl adipate 2.06
    dimethyl sulfate 32.15
    ethyl butyrate 1.93
    methyl lactate 17.52
    butyl lactate 4.44
    diethyl carbonate 1.42
    propanediol butyl ether 9.14
    triethyl orthoformate 1.93
    p-tert-butyltoluene 0.31
    methyl 4-tert-butylbenzoate 6.03
    morpholine 32.17
    tert-butylamine 0.25
    n-dodecanol 0.3
    dimethoxymethane 54.59
    ethylene carbonate 17.08
    cyrene 18.07
    2-ethoxyethyl acetate 8.37
    2-ethylhexyl acetate 1.17
    1,2,4-trichlorobenzene 6.61
    4-methylpyridine 12.76
    dibutyl ether 0.56
    2,6-dimethyl-4-heptanol 0.3
    DEF 13.62
    dimethyl isosorbide 14.83
    tetrachloroethylene 15.14
    eugenol 7.45
    triacetin 7.42
    span 80 6.6
    1,4-butanediol 4.64
    1,1-dichloroethane 4.72
    2-methyl-1-pentanol 0.87
    methyl formate 42.54
    2-methyl-1-butanol 1.34
    n-decane 0.04
    butyronitrile 2.8
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.29
    1-chlorotetradecane 0.08
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 3.47
    tetrahydropyran 6.65
    tert-amyl methyl ether 0.78
    2,5,8-trioxanonane 15.15
    1-hexene 0.15
    2-isopropoxyethanol 7.04
    2,2,2-trifluoroethanol 24.76
    methyl butyrate 4.08

    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