Back to Search
Molecule
Atorvastatin Hemicalcium Trihydrate
CAS: 344423-98-9 · C33H37CaFN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 344423-98-9
- Molecular Formula
- C33H37CaFN2O6
- Molecular Mass
- 616.74 g/mol
Identifiers
CAS Registry Number
344423-98-9
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.O.[Ca]
InChI Key
IHXNSKSKVAAEPI-AJUXDCMMSA-N
InChI
InChI=1S/C33H35FN2O5.Ca.H2O/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;1H2/t26-,27-;;/m1../s1
Names and Synonyms
- Atorvastatin Hemicalcium Trihydrate Synonym
- 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt, hydrate (2:1:3), (βR,δR)- Synonym
- 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), trihydrate, (βR,δR)- Synonym
- Atorvastatin hemicalcium trihydrate Synonym
- Atorvastatin hemicalcium sesquihydrate Synonym
- Atorvastatin calcium sesquihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 616.74 g/mol | CAS Common Chemistry |
| 616.7430000000003 g/mol | RDKit | |
| 616.743 g/mol | RDKit | |
| 618.759 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(=O)NC=4C=CC=CC4)=C1C(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C33H35FN2O5.Ca.H2O/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;1H2/t26-,27-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHXNSKSKVAAEPI-AJUXDCMMSA-N | CAS Common Chemistry |
| Name | Atorvastatin hemicalcium trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 146.78000000000003 Ų | RDKit |
| 146.78 Ų | RDKit | |
| LogP | 5.49210000000001 | RDKit |
| 5.4921 | RDKit | |
| 5.93 | chempirical lib | |
| Molar Refractivity | 167.4869999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 616.226156104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 616.74 g/mol. Edit any field — others recompute live.
