Molecule ID: 23584823

IUPAC Name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-(hydroxymethyl)-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. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.

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]c3ccccc23)N(C)C(=O)[C@H](CO)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][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][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][#C]

InChI: InChI=1S/C36H45BrN4O7/c1-20-14-21(2)16-23(4)48-32(44)18-29(24-10-12-25(43)13-11-24)39-35(46)31(17-27-26-8-6-7-9-28(26)38-33(27)37)41(5)36(47)30(19-42)40-34(45)22(3)15-20/h6-14,21-23,29-31,38,42-43H,15-19H2,1-5H3,(H,39,46)(H,40,45)/b20-14+/t21-,22-,23-,29+,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: 5.1