Gracilin B
Basic information
- CAS
96313-95-0- Standard SMILES
CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C\C=C4/CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O- InChIKey
LJWUZALDGBNRAU-KUBYQAIRSA-N- Molecular formula
- C22H28O8
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.17841785
Names & identifiers
- Preferred name
- Gracilin B
- IUPAC
- [(1S,2R,3R,4S,6S,8R,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
Names & synonyms
Gracilin B8Z-Gracilin C96313-95-0NSC 608749
Database identifiers
- CAS
96313-95-0- PubChem CID
- 6442999
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 810
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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