3-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide
Basic information
- CAS
14259-51-9- Standard SMILES
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(=O)CC(C)C)CC43O)C2)OC(C)C1O- InChIKey
UHDLSEIMWUMGBH-UHFFFAOYSA-N- Molecular formula
- C35H54O9
- Average molar mass
- 618.8 g/mol
- Monoisotopic mass
- 618.3767833
Names & identifiers
- Preferred name
- 3-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide
- IUPAC
- [14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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] 3-methylbutanoate
Names & synonyms
DTXSID509315373-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16beta-(3-methyl-1-oxobutyloxy)-5beta-card-20(22)-enolide
Database identifiers
- CAS
14259-51-9- PubChem CID
- 203386
- DTXSID
DTXSID50931537
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,140
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Compound notes
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