Molecule ID: 51351812

IUPAC Name: (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylate

Description: The molecule is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).

SMILES: C=CC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)[O-])c(CC)c1C

SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][C][C][NH1][C][Branch2][Ring2][N][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][/C][Ring1][Branch2][=C][/N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][S][C]

InChI: InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: 4.4