Molecule ID: 52937782

IUPAC Name: (E,2S,6R,8S)-N-[(2S)-1-[[(2R)-1-amino-3-(2-bromo-1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-8-hydroxy-2,4,6-trimethylnon-4-enamide

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

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(=N)O

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][=N][O]

InChI: InChI=1S/C27H39BrN4O4/c1-15(11-16(2)13-18(4)33)12-17(3)26(35)30-19(5)27(36)32(6)23(25(29)34)14-21-20-9-7-8-10-22(20)31-24(21)28/h7-11,16-19,23,31,33H,12-14H2,1-6H3,(H2,29,34)(H,30,35)/b15-11+/t16-,17-,18-,19-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 4.4