Molecule ID: 105086

IUPAC Name: 17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene

Description: The molecule is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.

SMILES: Cc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3

SELFIES: [C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][Branch1][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]

InChI: InChI=1S/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3

Molecular Properties:
- Polar Surface Area: 12.5 Ų
- LogP: 4.5