Molecule ID: 105113

IUPAC Name: (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

Description: The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.

SMILES: COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O

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

InChI: InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 95.2 Ų
- LogP: 2.7