DE9
3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
| Created: | 2015-01-21 |
| Last modified: | 2020-06-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 68 |
| Chiral Atom Count | 0 |
| Bond Count | 72 |
| Aromatic Bond Count | 28 |
Chemical Component Summary | |
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| Name | 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid |
| Synonyms | deuteroporphyrin IX |
| Systematic Name (OpenEye OEToolkits) | 3-[(5Z,10Z,14Z,19Z)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid |
| Formula | C30 H30 N4 O4 |
| Molecular Weight | 510.584 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C |
| SMILES | CACTVS | 3.385 | Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\nc(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)/C=C3C |
| InChI | InChI | 1.03 | InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14- |
| InChIKey | InChI | 1.03 | VVNYLNWIIBXFLK-LMKUSPAJSA-N |
