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Molecule
Cerivastatin
CAS: 145599-86-6 · C26H34FNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145599-86-6
- Molecular Formula
- C26H34FNO5
- Molecular Mass
- 459.56 g/mol
Identifiers
CAS Registry Number
145599-86-6
SMILES
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChI Key
SEERZIQQUAZTOL-ANMDKAQQSA-N
InChI
InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
Names and Synonyms
- Cerivastatin Synonym
- 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, (3R,5S,6E)- Synonym
- 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, [S-[R*,S*-(E)]]- Synonym
- (3R,5S,6E)-7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid Synonym
- (3R,5S,6E)-7-[4-(p-Fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-6-heptenoic acid Synonym
- Cerivastatin Synonym
- Baychol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.56 g/mol | CAS Common Chemistry |
| 459.5580000000002 g/mol | RDKit | |
| 459.558 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)CC(O)C=CC1=C(N=C(C(=C1C=2C=CC(F)=CC2)COC)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-N | CAS Common Chemistry |
| Name | Cerivastatin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.88000000000001 Ų | RDKit |
| 99.88 Ų | RDKit | |
| 99.35 Ų | chempirical lib | |
| LogP | 4.8807000000000045 | RDKit |
| 4.8807 | RDKit | |
| Molar Refractivity | 126.43940000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 459.24210140799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 459.56 g/mol. Edit any field — others recompute live.
