Molecule ID: 101070933

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(5S,6R,7E,9E,11Z,14Z)-5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. It is a methyl ester and a leukotriene. It derives from a leukotriene C4.

SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)OC

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-29(39)43-2)44-22-24(30(40)33-21-28(37)38)34-27(36)20-19-23(32)31(41)42/h7-8,10-14,17,23-26,35H,3-6,9,15-16,18-22,32H2,1-2H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/b8-7-,11-10-,13-12+,17-14+/t23-,24-,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: 1.0