Molecule ID: 54587134

IUPAC Name: (3R)-3-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(E,2S,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound and a member of phenols.

SMILES: C/C(=C\[C@H](C)C[C@H](C)O)C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(O)=N[C@H](CC(=O)O)c1ccc(O)cc1

SELFIES: [C][/C][=Branch1][N][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C36H47BrN4O7/c1-20(15-21(2)17-23(4)42)16-22(3)34(46)38-24(5)36(48)41(6)31(18-28-27-9-7-8-10-29(27)39-33(28)37)35(47)40-30(19-32(44)45)25-11-13-26(43)14-12-25/h7-15,21-24,30-31,39,42-43H,16-19H2,1-6H3,(H,38,46)(H,40,47)(H,44,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 5.4