Molecule ID: 54740347

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

Description: The molecule is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.

SMILES: C=CC1=C(C)C(CC2=N/C(=C3/C(C(=O)OC)=C([O-])c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)[O-])[C@@H]2C)N=C1O

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

InChI: InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38,43H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/p-2/b31-29-/t17-,21-,23?/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 3.7