Molecule ID: 135926599

IUPAC Name: 3-[(21S,22S)-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-undecaen-22-yl]propanoate

Description: The molecule is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.

SMILES: C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C([O-])CC(=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][Ring2][S][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O-1][C][C][=Branch2][Ring1][Branch2][=C][N][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][=C][C]

InChI: InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/p-1/t17-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 3.3