Molecule ID: 24755536

IUPAC Name: magnesium;3-[(3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethyl)-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]propanoic acid

Description: The molecule is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-).

SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[n-]2)c(CO)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C.[Mg+2]

SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][=Branch1][=C][C][=N][C][=Branch2][Ring1][=Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch2][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][Branch1][C].[Mg+2]

InChI: InChI=1S/C35H36N4O6.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;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: nan