Basic information
- CAS
111238-23-4- Standard SMILES
CC(=O)O[C@H]1C=Cc2c(ccc3c4c5c(cccc5c(C)c23)CC4)[C@@H]1OC(C)=O- InChIKey
DOACDQKVTHNYSJ-DHLKQENFSA-N- Molecular formula
- C25H22O4
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.15180918
Names & identifiers
- Preferred name
- Benz(j)aceanthrylene-9,10-diol, 1,2,9,10-tetrahydro-6-methyl-, diacetate, trans-
- IUPAC
- [(9S,10S)-10-acetyloxy-6-methyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylen-9-yl] acetate
Names & synonyms
111238-23-4Benz(j)aceanthrylene-9,10-diol, 1,2,9,10-tetrahydro-6-methyl-, diacetate, trans-DTXSID709120656-Methyl-1,2,9,10-tetrahydrocyclopenta[ij]tetraphene-9,10-diyl diacetate(9S,10S)-6-methyl-1,2,9,10-tetrahydrocyclopenta[ij]tetraphene-9,10-diyl diacetate
Database identifiers
- CAS
111238-23-4- PubChem CID
- 183236
- DTXSID
DTXSID70912065
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 699
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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