14-Hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]amino}cardanolide
Basic information
- CAS
99223-91-3- Standard SMILES
C[C@]12CC[C@H](NCCc3ccc(O)cc3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O- InChIKey
ZFQCAVKXCHQLGE-UJMMTZMYSA-N- Molecular formula
- C31H45NO4
- Average molar mass
- 495.7 g/mol
- Monoisotopic mass
- 495.33485892
Names & identifiers
- Preferred name
- 14-Hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]amino}cardanolide
- IUPAC
- (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Names & synonyms
99223-91-3DTXSID6091283214-Hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]amino}cardanolide14-Hydroxy-3beta-{[2-(4-hydroxyphenyl)ethyl]amino}-5beta-cardanolideCardanolide, 14-hydroxy-3-((2-(4-hyroxyphenyl)ethyl)amino)-, (3beta,5beta)-
Database identifiers
- CAS
99223-91-3- PubChem CID
- 188503
- DTXSID
DTXSID60912832
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 825
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…