Molecule ID: 51351712

IUPAC Name: (2S,3S,4S,5E)-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-4,5-dioxo-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 oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin.

SMILES: C=CC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/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][#C][C][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][/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][P][C]

InChI: InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: 4.2