PQ2
Summary
| Name: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid |
| Synonyms: | Precorrin-2 |
| Formula: | C42 H48 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 864.848 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-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(5~{Z},10~{Z},14~{Z})-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-7,12,20,21,23,24-hexahydroporphyrin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N3=C4C=C5C(C(C(=Cc1nc(c(CCC(O)=O)c1CC(O)=O)Cc2c(c(c(n2)C=C3C(C4(CC(=O)O)C)CCC(O)=O)CC(O)=O)CCC(O)=O)N5)(C)CC(O)=O)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C42H48N4O16/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/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23?,24?,41-,42-/m0/s1 |
| InChIKey | InChI | 1.03 | CSWLXNNNLVVXKD-ORDMNHKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]\1(CC(O)=O)[C@H](CCC(O)=O)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O |
| SMILES | CACTVS | 3.385 | C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=CC3=NC(=Cc4[nH]c(Cc5[nH]c(C=C1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[CH](CCC(O)=O)[C]3(C)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC\1(C(/C/2=C/C3=N/C(=C\c4c(c(c([nH]4)Cc5c(c(c([nH]5)/C=C1\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(C2=CC3=NC(=Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C=C1N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)C(C3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O |
