VPX
Summary
| Name: | ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate |
| Synonyms: | vorapaxar |
| Formula: | C29 H33 F N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 492.582 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)c2ccc(nc2)\C=C\C4C3C(CC(NC(=O)OCC)CC3)CC5C(=O)OC(C45)C |
| InChI | InChI | 1.03 | InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 |
| InChIKey | InChI | 1.03 | ZBGXUVOIWDMMJE-QHNZEKIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5 |
| SMILES | CACTVS | 3.370 | CCOC(=O)N[CH]1CC[CH]2[CH](C1)C[CH]3[CH]([CH](C)OC3=O)[CH]2C=Cc4ccc(cn4)c5cccc(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc(cn4)c5cccc(c5)F)[C@H](OC3=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)NC1CCC2C(C1)CC3C(C2C=Cc4ccc(cn4)c5cccc(c5)F)C(OC3=O)C |
