7HE
Summary
| Name: | 7-METHYL-7-DEPROPIONATEHEMIN |
| Formula: | C32 H30 Fe N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 558.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
