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3-[(3S,5R,10S,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-[[(2R,5S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-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

HCID 36397
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Basic informationNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
33279-55-9
Standard SMILES
COC1C(O)[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)OC(COC2C(O)[C@H](O)C(C)O[C@H]2O)[C@H]1O
InChIKey
NBMKMJSSZYZNRL-UHFFFAOYSA-N
Molecular formula
C36H56O13
Average molar mass
696.8 g/mol
Monoisotopic mass
696.37209184

Names & identifiers

Preferred name
3-[(3S,5R,10S,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-[[(2R,5S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-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
IUPAC
3-[(3S,5R,10S,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-[[(2R,5S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-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
English name
3β-[(2-O-β-D-Glucopyranosyl-3-O-methyl-6-deoxy-α-L-glucopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide
Molecular formula
C36H56O13
Molecular weight
696.83

Names & synonyms

AKOS032948732Thevebioside3β-[(2-O-β-D-Glucopyranosyl-3-O-methyl-6-deoxy-α-L-glucopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[(6-deoxy-2-O-β-D-glucopyranosyl-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-, (3β,5β)- (9CI)

Database identifiers

CAS
33279-55-9
PubChem CID
36397

Properties

Computed structural properties

XLogP
0
Topological polar surface area
194 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
13
Rotatable bonds
7
Heavy atoms
49
Formal charge
0
Complexity
1,260

Physicochemical properties

Melting point
208 · 208-210 °C
Boiling point
856.7 · 856.7±65.0 °C(Predicted)
Density
1.38 · 1.38±0.1 g/cm3(Predicted)
pka
12.89 · 12.89±0.70(Predicted)

Chemistry & industry

Suppliers1 total

西格玛奥德里奇(上海)贸易有限公司21-20338288 · [email protected]

Related reactions

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Compound notes

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