Molecule ID: 70789014

IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

Description: The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.

SMILES: CC(C)CCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1

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

InChI: InChI=1S/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34-,35+,36+,37-,38-,39+,40+,44+/m1/s1

Molecular Properties:
- Polar Surface Area: 305.0 Ų
- LogP: 7.7