3-(Acetyloxy)bufa-20,22-dienolide
Basic information
- CAS
14414-50-7- Standard SMILES
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(c4ccc(=O)oc4)CCC32)C1- InChIKey
ZPVPFARUAKQZNB-UHFFFAOYSA-N- Molecular formula
- C26H36O4
- Average molar mass
- 412.6 g/mol
- Monoisotopic mass
- 412.26135963
Names & identifiers
- Preferred name
- 3-(Acetyloxy)bufa-20,22-dienolide
- IUPAC
- [10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
14414-50-73-(acetyloxy)bufa-20,22-dienolideNSC138304DTXSID20300079NSC134653NSC136989NSC-134653NSC-136989NSC-13830423017-36-9
Database identifiers
- CAS
14414-50-7、23017-36-9- PubChem CID
- 281771
- DTXSID
DTXSID20300079
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 797
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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