Molecule ID: 56955914

IUPAC Name: (3S,6S,9S,12S,18R,19R)-19-heptyl-3,6,18-trimethyl-9-(2-methylpropyl)-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-[(2R,3R)-3-hydroxy-2-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: CCCCCCC[C@H]1OC(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]1C

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

InChI: InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)35-25(18(4)5)29(40)34-22(15-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t19-,20+,21+,22+,23-,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 4.5