Molecule ID: 5281890

IUPAC Name: methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

Description: The molecule is a bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophytin and a methyl ester.

SMILES: CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

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

InChI: InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29?,42-27?,43-27?,44-28?,45-28?,46-29?,52-50?/t31-,32-,34-,35+,39-,40+,51-/m1/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 13.5