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Molecule
Fluvastatin
CAS: 93957-54-1 · C24H26FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93957-54-1
- Molecular Formula
- C24H26FNO4
- Molecular Mass
- 411.47 g/mol
Identifiers
CAS Registry Number
93957-54-1
SMILES
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChI Key
FJLGEFLZQAZZCD-NDDZYTDBNA-N
InChI
InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/s2
Names and Synonyms
- Fluvastatin Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, (3R,5S,6E)-rel- Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]-(±)- Synonym
- rel-(3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid Synonym
- Fluvastatin Synonym
- 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]- Synonym
- Leschol Synonym
- Fluvastatin XL Synonym
- NSC 758896 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.47 g/mol | CAS Common Chemistry |
| 411.473 g/mol | RDKit | |
| 412.481 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(O)CC(O)C=CC1=C(C=2C=CC(F)=CC2)C=3C=CC=CC3N1C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=FJLGEFLZQAZZCD-NDDZYTDBNA-N | CAS Common Chemistry |
| Melting Point | 193.9-196.9 °C | CAS Common Chemistry |
| Name | Fluvastatin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.69 Ų | RDKit |
| 89.76 Ų | chempirical lib | |
| LogP | 4.628100000000003 | RDKit |
| 4.6281 | RDKit | |
| 4.66 | chempirical lib | |
| Molar Refractivity | 115.63440000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| Exact Mass | 411.18458653199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 411.47 g/mol. Edit any field — others recompute live.
