Basic information
- CAS
101310-92-3- Standard SMILES
COC1C[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]5(O)C4CC[C@@H]3C2)OC(C)[C@H]1O- InChIKey
ROKXRURUBUVHBD-FBDSKMPQSA-N- Molecular formula
- C30H46O8
- Average molar mass
- 534.7 g/mol
- Monoisotopic mass
- 534.31926842
Names & identifiers
- Preferred name
- 3-[(3S,5R,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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,16S,17R)-14,16-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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
Names & synonyms
101310-92-3DTXSID209060503-[(2,6-Dideoxy-3-O-methylhexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide(8xi,9xi)-3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-glycero-hexopyranosyl)oxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
101310-92-3- PubChem CID
- 58249
- DTXSID
DTXSID20906050
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 968
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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