Back to Search
Molecule
Atorvastatin Lactone
CAS: 125995-03-1 · C33H33FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125995-03-1
- Molecular Formula
- C33H33FN2O4
- Molecular Mass
- 540.64 g/mol
Identifiers
CAS Registry Number
125995-03-1
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChI Key
OUCSEDFVYPBLLF-KAYWLYCHSA-N
InChI
InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)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)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
Names and Synonyms
- Atorvastatin Lactone Common Name
- 1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]- Synonym
- 1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-, (2R-trans)- Synonym
- 5-(4-Fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide Synonym
- Atorvastatin lactone Synonym
- Atorvastatin δ-lactone Synonym
- 5-(4-Fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxotetrahydropyran-2-yl]ethyl]-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxylic acid phenylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.64 g/mol | CAS Common Chemistry |
| 540.6350000000003 g/mol | RDKit | |
| 540.635 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CCN2C(C=3C=CC(F)=CC3)=C(C=4C=CC=CC4)C(C(=O)NC=5C=CC=CC5)=C2C(C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)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)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUCSEDFVYPBLLF-KAYWLYCHSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Atorvastatin lactone | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 84.05 Ų | RDKit |
| 82.13 Ų | chempirical lib | |
| LogP | 7.177500000000009 | RDKit |
| 7.1775 | RDKit | |
| Molar Refractivity | 154.35659999999973 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 540.242435756 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 = 540.64 g/mol. Edit any field — others recompute live.
