6HE
Summary
| Name: | 6-METHY-6-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-(8,13-diethenyl-3,7,12,17,18-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)CCc8c(c1n5c8C=C4C(=C(C3=Cc6c(\C=C)c(c7C=C2C(\C=C)=C(C(=C1)N2[Fe]5(N34)n67)C)C)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C |
| SMILES | CACTVS | 3.370 | CC1=C(C)C2=Cc3n4c(C=C5[N]6C(=Cc7n8c(C=C1[N]2[Fe]468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe@@]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C)C)C=C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-13-,25-14-,26-12-,27-12-,28-15-,29-13-,30-15-,31-14-; |
| InChIKey | InChI | 1.03 | SRARRCZCGQSASC-KUDQXVJQSA-N |
