Molecule ID: 10747466

IUPAC Name: (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone

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 and an organobromine compound.

SMILES: C=C1C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(O)=N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O

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

InChI: InChI=1S/C36H43BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,39,42H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 5.2