3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide

HCID 199570

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Basic information

CAS: 4420-66-0
Standard SMILES: COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)C1OC(C)=O
InChIKey: QORPSFATKFHVRW-UHFFFAOYSA-N
Molecular formula: C34H50O11
Average molar mass: 634.8 g/mol
Monoisotopic mass: 634.33531241

Names & identifiers

Preferred name: 3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide
IUPAC: [3-(3-acetyloxy-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Names & synonyms

4420-66-0DTXSID009631863-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-16-(acetyloxy)-14-hydroxycard-20(22)-enolide3beta-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy]-16beta-(acetyloxy)-14-hydroxy-5beta-card-20(22)-enolide

Database identifiers

CAS: 4420-66-0
PubChem CID: 199570
DTXSID: DTXSID00963186

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 147 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 11
Rotatable bonds: 8
Heavy atoms: 45
Formal charge: 0
Complexity: 1,220

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