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Molecule
Rosuvastatin Calcium
CAS: 147098-20-2 · C22H28CaFN3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147098-20-2
- Molecular Formula
- C22H28CaFN3O6S
- Molecular Mass
- 521.62 g/mol
Identifiers
CAS Registry Number
147098-20-2
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Ca]
InChI Key
AVDMILNVMOXCHF-DHMAKVBVSA-N
InChI
InChI=1S/C22H28FN3O6S.Ca/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/b10-9+;/t16-,17-;/m1./s1
Names and Synonyms
- Rosuvastatin Calcium Common Name
- 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, calcium salt (2:1), (3R,5S,6E)- Synonym
- 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, calcium salt (2:1), [S-[R*,S*-(E)]]- Synonym
- Rosuvastatin calcium Synonym
- S 4522 Synonym
- ZD 4522, calcium salt Synonym
- Rosuvastatin hemicalcium Synonym
- Crestor Synonym
- Rosuvastatin calcium salt Synonym
- Fortius Synonym
- Rostar Synonym
- Rozavel Synonym
- Crestomed Synonym
- Suvikan Synonym
- Razel-F 10 Synonym
- AZD 4522 calcium Synonym
- AZD4522 calcium Synonym
- AZD-4522 calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.62 g/mol | CAS Common Chemistry |
| 521.6240000000003 g/mol | RDKit | |
| 521.624 g/mol | RDKit | |
| 523.633 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(O)CC(O)C=CC=1C(=NC(=NC1C(C)C)N(C)S(=O)(=O)C)C=2C=CC(F)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28FN3O6S.Ca/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/b10-9+;/t16-,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVDMILNVMOXCHF-DHMAKVBVSA-N | CAS Common Chemistry |
| Name | Rosuvastatin calcium | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.92 Ų | RDKit |
| LogP | 2.0208999999999997 | RDKit |
| 2.0209 | RDKit | |
| Molar Refractivity | 128.43320000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 521.130875816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 521.62 g/mol. Edit any field — others recompute live.
