Molecule ID: 52937780

IUPAC Name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2,6-dibromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

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

SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3cc(Br)ccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1

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

InChI: InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 6.3