SHN
Summary
| Name: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| Formula: | C42 H46 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 862.832 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(5~{Z},10~{Z},14~{Z})-3,7,12,17-tetrakis(2-hydroxy-2-oxoethyl)-8,13,18-tris(3-hydroxy-3-oxopropyl)-7,12-dimethyl-8,13,21,23-tetrahydroporphyrin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1 |
| InChIKey | InChI | 1.03 | KWIZRXMMFRBUML-OWSSXZAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O |
| SMILES | CACTVS | 3.385 | C[C]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/cc(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O |
