Molecule ID: 52937880

IUPAC Name: [(E,2S,4R,8S)-9-[[(2S)-1-[[(2R)-1-amino-3-(2-bromo-1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4,6,8-trimethyl-9-oxonon-5-en-2-yl] 3-(3,4-dihydroxyphenyl)-3-oxopropanoate

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 catechols and a carboxylic ester.

SMILES: C/C(=C\[C@H](C)C[C@H](C)OC(=O)CC(=O)c1ccc(O)c(O)c1)C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=N)O

SELFIES: [C][/C][=Branch2][Ring2][Ring1][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][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][=N][O]

InChI: InChI=1S/C36H45BrN4O8/c1-19(13-20(2)15-22(4)49-32(45)18-30(43)24-11-12-29(42)31(44)16-24)14-21(3)35(47)39-23(5)36(48)41(6)28(34(38)46)17-26-25-9-7-8-10-27(25)40-33(26)37/h7-13,16,20-23,28,40,42,44H,14-15,17-18H2,1-6H3,(H2,38,46)(H,39,47)/b19-13+/t20-,21-,22-,23-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 5.7