MK6
Summary
| Name: | (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid |
| Formula: | C29 H31 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 521.625 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{R})-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.0^{2,4}]deca-1(10),6,8-triene-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c(cc(OCCCS(=O)(C)=O)cc5C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | CODQKEMYZZKQAE-QPVYNBJUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5c4cn3)C(O)=O)c2 |
| SMILES | CACTVS | 3.385 | Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4cn3)C(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)OCCCS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OCCCS(=O)(=O)C |
