Molecule ID: 54584211

IUPAC Name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-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 member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.

SMILES: CC[C@@H]1N=C(O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O

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

InChI: InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29-,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 6.2