(8xi,9xi)-3beta-[(beta-D-glycero-Hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide
Basic information
- CAS
17059-16-4- Standard SMILES
C[C@]12CC[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
CMHWMOGWFZWDMR-ZKFHOKMZSA-N- Molecular formula
- C29H44O9
- Average molar mass
- 536.7 g/mol
- Monoisotopic mass
- 536.29853298
Names & identifiers
- Preferred name
- (8xi,9xi)-3beta-[(beta-D-glycero-Hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide
- IUPAC
- 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
DTXSID80937789(8xi,9xi)-3beta-[(beta-D-glycero-Hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
17059-16-4- PubChem CID
- 28230
- DTXSID
DTXSID80937789
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 970
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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