Structural Complex
Chemical ID: A1L0F
IUPAC Name: Mg-2,4-divinyl-phaeoporphyrin a5-monometyl ester
Formal Charge: -1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2c3[n]4->[Mg+2]56<-[n]7c(cc8ccc(cc4C=C3)[n-]->58)C=Cc7cc3cc1c2[n-]->63
InChI: InChI=1S/C22H13N4O.Mg/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-10H,11H2,(H-3,23,24,25,26,27);/q-3;+4/p-1/b12-7-,13-7-,14-8-,15-9-,16-8-,17-9-,20-18-;
InChI Key: DUNOOGKTSNTMPY-WTHYDOJVSA-M
Physiochemical Descriptor:
Formula: C35 H30 Mg N4 O5
Molecular weight: 610.941
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
InChIKey InChI 1.06 YXBIPIDDNARELO-KKNVGXODSA-L
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C
SMILES CACTVS 3.385 COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C
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