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Molecule
Vorapaxar Sulfate
CAS: 705260-08-8 · C29H35FN2O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 705260-08-8
- Molecular Formula
- C29H35FN2O8S
- Molecular Mass
- 590.67 g/mol
Identifiers
CAS Registry Number
705260-08-8
SMILES
CCOC(O)=N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O
InChI Key
NQRYCIGCIAWEIC-CKLVGUEFSA-N
InChI
InChI=1S/C29H33FN2O4.H2O4S/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;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
Names and Synonyms
- Vorapaxar Sulfate Common Name
- Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1) Synonym
- Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1) Synonym
- Sch 530348 Synonym
- Vorapaxar sulfate Synonym
- Zontivity Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 590.67 g/mol | CAS Common Chemistry |
| 590.6700000000003 g/mol | RDKit | |
| 590.663 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)NC1CCC2C(C=CC=3N=CC(=CC3)C4=CC=CC(F)=C4)C5C(OC(=O)C5CC2C1)C.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C29H33FN2O4.H2O4S/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;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NQRYCIGCIAWEIC-CKLVGUEFSA-N | CAS Common Chemistry |
| Name | Vorapaxar sulfate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 155.60999999999999 Ų | RDKit |
| 155.61 Ų | RDKit | |
| LogP | 5.181100000000004 | RDKit |
| 5.1811 | RDKit | |
| 5.39 | chempirical lib | |
| Molar Refractivity | 149.7921999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 590.2098153000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 590.67 g/mol. Edit any field — others recompute live.
