7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide
Basic information
- CAS
113375-81-8- Standard SMILES
COC1C2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3C3=CC(=O)OC3O)C2(C)C1OC(C)=O- InChIKey
PKOYNOJAZZXAPP-UHFFFAOYSA-N- Molecular formula
- C29H38O7
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.26175355
Names & identifiers
- Preferred name
- 7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide
- IUPAC
- [17-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-methoxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Names & synonyms
113375-81-8Isonimolide7-(acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolideDTXSID50921054
Database identifiers
- CAS
113375-81-8- PubChem CID
- 188754
- DTXSID
DTXSID50921054
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,110
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