Molecule ID: 13887805

IUPAC Name: (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

Description: The molecule is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.

SMILES: COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O

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

InChI: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 1.8