Molecule ID: 135956781

IUPAC Name: (3R,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Description: The molecule is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.

SMILES: C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C([O-])[C@H](C(=O)O)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)[O-])C4=N3)C(CC)=C1C

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

InChI: InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,37,41H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/t16-,20-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 3.7