Molecule ID: 455961

IUPAC Name: 5-[(1S,3R)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-3-[5-[(1R,3S)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-2-hydroxy-1H-pyrrol-3-yl]pyrrol-2-one

Description: The molecule is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.

SMILES: CCc1c(C)c2c(c(C)c1C1=NC(=O)C(c3cc(-c4c(C)c5c(c(C)c4CC)[C@](C)(O)C[C@@H]5C)[nH]c3O)=C1)[C@H](C)C[C@]2(C)O

SELFIES: [C][C][C][=C][Branch1][C][C][C][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][C][=Branch1][C][=O][C][Branch2][Ring2][O][C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][C][C][C][=C][Branch1][#Branch2][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Ring1][N][C][NH1][C][=Ring2][Ring1][Branch1][O][=C][Ring2][Ring1][N][C@H1][Branch1][C][C][C][C@][Ring2][Ring2][Branch1][Branch1][C][C][O]

InChI: InChI=1S/C38H46N2O4/c1-11-23-19(5)33-29(17(3)15-37(33,9)43)21(7)31(23)27-13-25(35(41)39-27)26-14-28(40-36(26)42)32-22(8)30-18(4)16-38(10,44)34(30)20(6)24(32)12-2/h13-14,17-18,39,41,43-44H,11-12,15-16H2,1-10H3/t17-,18+,37+,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 6.8