Molecule ID: 56955916

IUPAC Name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-nonyl-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-methyldodecanoyl]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: CCCCCCCCC[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][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/C32H57N5O7/c1-9-10-11-12-13-14-15-16-25-21(6)28(39)33-18-26(38)37-27(20(4)5)31(42)36-24(17-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,27H,9-18H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t21-,22+,23+,24+,25-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 5.6