Basic information
- CAS
4029-64-5- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@]54C3CC[C@@H]2C1- InChIKey
PYQLJWZNYPKLBI-BUOBTXRUSA-N- Molecular formula
- C26H34O5
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.24062418
Names & identifiers
- Preferred name
- Acetylresibufogenin
- IUPAC
- [(2S,4R,6R,7R,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Names & synonyms
AcetylresibufogeninResibufogenin acetateNSC 1356885-beta-BUFA-20,22-DIENOLIDE, 14,15-beta-EPOXY-3-beta-HYDROXY-, ACETATEBufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-, (3-beta,5-beta,15-beta)-Resibufogenin acetate (6CI)RefChem:3170254029-64-5SCHEMBL29679208
Database identifiers
- CAS
4029-64-5- PubChem CID
- 19940
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 890
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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