Molecule ID: 21596453

IUPAC Name: (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one

Description: The molecule is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal.

SMILES: COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1CCO[C@@H]1O2

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring2]

InChI: InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 74.2 Ų
- LogP: 3.1