Molecule ID: 54587135

IUPAC Name: methyl (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)propanoate

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, a member of phenols and a methyl ester.

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

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

InChI: InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: 5.8