Molecule ID: 16216152

IUPAC Name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-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,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]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[C@H](C)[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@H1][Branch1][C][C][C][C@H1][Branch1][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/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 6.3