Basic information
- CAS
468-13-3- Standard SMILES
COC1C(O)[C@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)C4CC[C@@H]3C2)OC(C)[C@H]1O- InChIKey
OXBRMYXRHPWEIC-MXGRDHLTSA-N- Molecular formula
- C31H46O9
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.31418304
Names & identifiers
- Preferred name
- Bovosidol A
- IUPAC
- 5-[(3S,5R,10R,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Names & synonyms
Bovosidol A468-13-3BRN 0071268DTXSID309636593-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14,19-dihydroxybufa-20,22-dienolideBufa-20,22-dienolide, 3-(6-deoxy-3-O-methyl-D-glucopyranosyl)oxy-14,19-dihydroxy-(8xi,9xi)-3beta-[(6-Deoxy-3-O-methyl-beta-D-glycero-hexopyranosyl)oxy]-14,19-dihydroxy-5beta-bufa-20,22-dienolide
Database identifiers
- CAS
468-13-3- PubChem CID
- 10091
- DTXSID
DTXSID30963659
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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