Molecule ID: 86289090

IUPAC Name: magnesium;3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoate

Description: The molecule is a cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a chlorophyllide b. It is a conjugate acid of a chlorophyllide b(2-).

SMILES: C=Cc1c(C)c2[n-]c1=CC1=NC(=C(CC)C1=C[O-])C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)[O-].[Mg+2]

SELFIES: [C][=C][C][=C][Branch1][C][C][C][N-1][C][Ring1][=Branch1][=C][C][=N][C][=Branch1][O][=C][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][O-1][C][=C][N][=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][Branch1][Branch1][C][=Ring2][Ring1][S][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1].[Mg+2]

InChI: InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-3/t16-,20-,31+;/m0./s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: nan