Molecule ID: 42640846

IUPAC Name: (3S,6S,9S,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

Description: The molecule is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid.

SMILES: CCCCCC[C@H](C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](Cc2ccccc2)C(=O)O1

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

InChI: InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25-,27-,28-,29-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 6.0