A1MCX
Summary
| Name: | (2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| Formula: | C26 H36 O3 |
| Formal charge: | 0 |
| Formula weight: | 396.562 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H36O3/c1-6-17-13-26(14-18-9-7-8-10-19(18)15-26)22-20(17)12-11-16(2)21(22)23(24(27)28)29-25(3,4)5/h11-13,18-19,23H,6-10,14-15H2,1-5H3,(H,27,28)/t18-,19-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | WKRWRLKEDSHXLQ-PWHSHALESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C)c4[C@H](OC(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC1=CC2(C[CH]3CCCC[CH]3C2)c4c1ccc(C)c4[CH](OC(C)(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(c4[C@@H](C(=O)O)OC(C)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=CC2(CC3CCCCC3C2)c4c1ccc(c4C(C(=O)O)OC(C)(C)C)C |
