Structural Complex
Chemical ID: 7HE
IUPAC Name: 7-METHYL-7-DEPROPIONATEHEMIN
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=c2ccc3[n-]2->[Fe]24<-[n-]5c1ccc5C=c1ccc([n-]->21)=Cc1ccc([n-]->41)C=3
InChI: InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-4;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: HSZXEPHGWRHOFH-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C32 H30 Fe N4 O2
Molecular weight: 558.451
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 [3-(7,12-diethenyl-3,8,13,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC1=C(C2=Cc5c(\C=C)c(c6C=C8C(\C=C)=C(C7=Cc4c(c(c3C=C1N2[Fe](n34)(n56)N78)C)C)C)C)C
InChI InChI 1.03 InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-24-16(3)17(4)25(33-24)13-31-23(10-11-32(37)38)20(7)28(36-31)15-30-22(9-2)19(6)27(35-30)14-29(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-12-,25-13-,26-12-,27-14-,28-15-,29-14-,30-15-,31-13-;
InChIKey InChI 1.03 NDBAFPNZLVVOKH-DMXNWQPRSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C=C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
SMILES CACTVS 3.385 Cc1c(C)c2C=C3[N]4C(=Cc5n6c(C=C7[N]8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.5 Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
SMILES OpenEye OEToolkits 1.7.5 Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
Chemical Database Mapping
Database Reference ID
PubChem 52942822
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