Basic information
- CAS
64398-48-7- Standard SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3O- InChIKey
MSPGUHVGYWHMPY-UHFFFAOYSA-N- Molecular formula
- C21H16O2
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.11502975
Names & identifiers
- Preferred name
- 1,2-Dihydroxy-3-methylcholanthrene
- IUPAC
- 3-methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol
Names & synonyms
1,2-Dihydroxy-3-methylcholanthrene64398-48-71,2-Dihydro-3-methylbenz(j)aceanthrylenediolBenz(j)aceanthrylenediol, 1,2-dihydro-3-methyl-1,2-Dihydro-3-methylbenz[j]aceanthrylene-1,2-diol3-Methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol15544-91-9Benz[j]aceanthrylene-1,2-diol, 1,2-dihydro-3-methyl-MSPGUHVGYWHMPY-UHFFFAOYSA-N1,2-DIHYDRO-3-METHYL-BENZ(J)ACEANTHRYLENEDIOL3-Methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol #
Database identifiers
- CAS
64398-48-7- PubChem CID
- 44370
- Nikkaji
- J114.483I
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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