Molecule ID: 12010496

IUPAC Name: (19R,20S)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylic acid

Description: The molecule is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.

SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)O)[C@H]1C(=O)O

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

InChI: InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,39,41H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t35-,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: 3.9