Molecule ID: 202195

IUPAC Name: (6R)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

Description: The molecule is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.

SMILES: CC[C@@H](C)CCCCC(O)=N[C@@H](CCN)C(O)=N[C@H](C(O)=N[C@@H](CCN)C(O)=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCN)N=C(O)[C@H](CCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCN)N=C1O)[C@@H](C)O

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

InChI: InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1

Molecular Properties:
- Polar Surface Area: 491.0 Ų
- LogP: -2.8