Basic information
- Standard SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.[O-]B([O-])c1ccccc1- InChIKey
QIDABRSSRANZQD-OKDJMAGBSA-N- Molecular formula
- C31H43BO7-2
- Average molar mass
- 538.5 g/mol
- Monoisotopic mass
- 538.3101839
Names & identifiers
- Preferred name
- Simvastatin phenylboronate
- IUPAC
- [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;dioxido(phenyl)borane
Names & synonyms
simvastatin phenylboronateQIDABRSSRANZQD-OKDJMAGBSA-N
Database identifiers
- PubChem CID
- 86757524
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- -2
- Complexity
- 785
Related reactions
3 records
Linked notes
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