SIR
Summary
| Name: | COBALT SIROHYDROCHLORIN |
| Formula: | C42 H44 Co N4 O16 |
| Formal charge: | 2 |
| Formula weight: | 919.749 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {3,3',3'',3'''-[(8S,9S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,9,12,13,22,24-hexahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}cobalt(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC5(C(=C3C=C1C(=C(c8n1[Co+2]47n2c(c(c(c2cc6n7C(=CC5N34)C(CCC(=O)O)C6(CC(=O)O)C)CC(=O)O)CCC(=O)O)c8)CCC(=O)O)CC(=O)O)CCC(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@]1(CC(O)=O)[C@@H]2C=C3[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C4=Cc5n6c(C=C7[N@]8C(=CC(=C1CCC(O)=O)[N@@]2[Co@++]68[N@]34)C(=C7CCC(O)=O)CC(O)=O)c(CCC(O)=O)c5CC(O)=O |
| SMILES | CACTVS | 3.352 | C[C]1(CC(O)=O)[CH]2C=C3[CH](CCC(O)=O)[C](C)(CC(O)=O)C4=Cc5n6c(C=C7[N]8C(=CC(=C1CCC(O)=O)[N]2[Co++]68[N]34)C(=C7CCC(O)=O)CC(O)=O)c(CCC(O)=O)c5CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]1(C2C=C3[C@H]([C@](C4=Cc5c(c(c6n5[Co+2]7(N43)N2C(=C1CCC(=O)O)C=C8N7C(=C6)C(=C8CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1(C2C=C3C(C(C4=Cc5c(c(c6n5[Co+2]7(N43)N2C(=C1CCC(=O)O)C=C8N7C(=C6)C(=C8CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C42H44N4O16.Co/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;/h13-16,24,32H,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);/q-4;+6/b25-13-,27-14-,30-16-,31-15-;/t24-,32+,41+,42+;/m1./s1 |
| InChIKey | InChI | 1.03 | CSFBERUGHBPUDZ-RQIVIIFKSA-N |
