Oleandrin [M+H]+
Basic information
- CAS
31087-94-2- Standard SMILES
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O- InChIKey
JLPDBLFIVFSOCC-UHFFFAOYSA-N- Molecular formula
- C32H48O9
- Average molar mass
- 576.7 g/mol
- Monoisotopic mass
- 576.3298331
Overview
4'-epioleandrin has been reported in Nerium oleander and Pentalinon luteum with data available.
Names & identifiers
- Preferred name
- Oleandrin [M+H]+
- IUPAC
- [14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Names & synonyms
Oleandrin [M+H]+Oleandrin (PBI-05204)orb1222242NSC254670s6918AKOS024319433NSC-254670NS00004981(3S,5R,9S,10S,13R,14S,16S)-14-hydroxy-3-(((2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate14-Hydroxy-3-((5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate
Database identifiers
- CAS
31087-94-2- PubChem CID
- 200145
- DTXSID
DTXSID601016478
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,080
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Related reactions
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Compound notes
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