3-[(6-Deoxyhexopyranosyl)oxy]-12,14-dihydroxybufa-4,20,22-trienolide
Basic information
- CAS
21256-71-3- Standard SMILES
CC1O[C@H](O[C@@H]2C=C3CCC4C(C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)[C@@H]1O- InChIKey
ZBAPFMPUNXTWQQ-ZSBSFZBSSA-N- Molecular formula
- C30H42O9
- Average molar mass
- 546.6 g/mol
- Monoisotopic mass
- 546.28288291
Names & identifiers
- Preferred name
- 3-[(6-Deoxyhexopyranosyl)oxy]-12,14-dihydroxybufa-4,20,22-trienolide
- IUPAC
- 5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Names & synonyms
DTXSID309436733-[(6-Deoxyhexopyranosyl)oxy]-12,14-dihydroxybufa-4,20,22-trienolide(8xi,9xi)-3beta-[(6-Deoxy-alpha-D-glycero-hexopyranosyl)oxy]-12beta,14-dihydroxybufa-4,20,22-trienolide
Database identifiers
- CAS
21256-71-3- PubChem CID
- 30547
- DTXSID
DTXSID30943673
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,100
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Compound notes
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