Basic information
- CAS
62533-85-1- Standard SMILES
CC(=O)O[C@@H]1c2cccc3c2-c2c(cc4ccccc4c2[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]1OC(C)=O- InChIKey
QHKXRHIJJDATJN-VIJSPRBVSA-N- Molecular formula
- C28H24O8
- Average molar mass
- 488.5 g/mol
- Monoisotopic mass
- 488.14711772
Names & identifiers
- Preferred name
- [(4R,5S,11S,12R)-5,11,12-triacetyloxy-4,5,11,12-tetrahydrobenzo[a]pyren-4-yl] acetate
- IUPAC
- [(4R,5S,11S,12R)-5,11,12-triacetyloxy-4,5,11,12-tetrahydrobenzo[a]pyren-4-yl] acetate
Names & synonyms
62533-85-1Benzo(a)pyrene-4,5,11,12-tetrol, 4,5,11,12-tetrahydro-, tetraacetate, (4alpha,5alpha,11beta,12beta)-
Database identifiers
- CAS
62533-85-1- PubChem CID
- 186752
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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