HE5
Summary
| Name: | ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER |
| Synonyms: | ZND-DME |
| Formula: | C32 H32 N4 O4 Zn |
| Formal charge: | 0 |
| Formula weight: | 602.03 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(21R,23R)-3,7-bis(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc |
| OpenEye OEToolkits | 3.1.0.0 | methyl 3-[20-(3-methoxy-3-oxidanylidene-propyl)-5,10,15,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaen-4-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C=6C=C7C(C)=C(CCC(=O)OC)C8=CC1=N2[Zn](N=65)(N78)n34 |
| InChI | InChI | 1.06 | InChI=1S/C32H32N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h11-16H,7-10H2,1-6H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-; |
| InChIKey | InChI | 1.06 | KVKAOLWTKQTKDE-UQNLBECZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C(=N5)C=C6[N@@]([Zn]n34)C(=CC1=N2)C(=C6C)CCC(=O)OC |
| SMILES | CACTVS | 3.385 | COC(=O)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C(=N5)C=C6[N]([Zn]n34)C(=CC1=N2)C(=C6C)CCC(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2n3c1C=C4C=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)OC)C)C(=C(C7=C2)C)CCC(=O)OC)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc2n3c1C=C4C=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)OC)C)C(=C(C7=C2)C)CCC(=O)OC)C |
