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Rosuvastatin Calcium
CAS: 147098-20-2 | C22H28CaFN3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147098-20-2
Molecular Formula:
C22H28CaFN3O6S
Molecular Mass:
521.62 g/mol
Names and Synonyms:
Rosuvastatin Calcium
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)-
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)]]-
Rosuvastatin calcium
S 4522
ZD 4522, calcium salt
Rosuvastatin hemicalcium
Crestor
Rosuvastatin calcium salt
Fortius
Rostar
Rozavel
Crestomed
Suvikan
Razel-F 10
AZD 4522 calcium
AZD4522 calcium
AZD-4522 calcium
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.62 g/mol | CAS Common Chemistry |
| 521.6240000000003 g/mol | RDKit | |
| 521.130875816 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 128.43320000000006 | RDKit |
