Molecule ID: 136663909

IUPAC Name: 3-[(8Z,17S,18S,19Z)-23-ethenyl-6-ethyl-14-methoxycarbonyl-5,18,22,26-tetramethyl-13-oxido-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),13,16(25),19,21(24),22-decaen-17-yl]propanoate

Description: The molecule is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).

SMILES: C=CC1=C(C)C2=NC13OC3c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C([O-])=C(C(=O)OC)C=3C1=N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-]

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

InChI: InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,33,37-38,42H,2,8,10-11H2,1,3-7H3,(H,40,41)/p-2/b21-12-,22-13-/t14-,19-,33?,35?/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 3.3