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Fluvastatin
CAS: 93957-54-1 | C24H26FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93957-54-1
Molecular Formula:
C24H26FNO4
Molecular Mass:
411.47 g/mol
Names and Synonyms:
Fluvastatin
6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, (3R,5S,6E)-rel-
6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]-(±)-
rel-(3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid
Fluvastatin
6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, [R*,S*-(E)]-
Leschol
Fluvastatin XL
NSC 758896
Identifiers:
SMILES:
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
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
Key Properties
Melting Point
193.9-196.9 °C
CAS Common Chemistry
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 | 411.47 g/mol | CAS Common Chemistry |
| 411.473 g/mol | RDKit | |
| 411.18458653199997 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.69 Ų | RDKit |
| LogP | 4.628100000000003 | RDKit |
| Molar Refractivity | 115.63440000000003 | RDKit |
