Molecule ID: 56955915

IUPAC Name: (3S,6S,9S,12S,19S)-3,6-dimethyl-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 an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.

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](C)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][C][C][C][=Branch1][C][=O][O][Ring2][Ring2][C]

InChI: InChI=1S/C30H53N5O7/c1-9-10-11-12-13-19(6)23-15-24(36)31-16-25(37)35-26(18(4)5)29(40)34-22(14-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t19-,20-,21-,22-,23-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 4.4