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Rivastatin
CAS: 143201-11-0 | C26H34FNNaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143201-11-0
Molecular Formula:
C26H34FNNaO5
Molecular Mass:
482.55 g/mol
Names and Synonyms:
Rivastatin
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, sodium salt (1:1), (3R,5S,6E)-
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, monosodium salt, [S-[R*,S*-(E)]]-
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-, monosodium salt, (3R,5S,6E)-
Rivastatin
BAY-w 6228
Cerivastatin sodium
Baycol
Lipobay
Identifiers:
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.[Na]
InChI:
InChI=1S/C26H34FNO5.Na/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
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 | 482.55 g/mol | CAS Common Chemistry |
| 482.54800000000023 g/mol | RDKit | |
| 482.23187068799996 g/mol | RDKit | |
| Canonical SMILES | [Na].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.Na/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=UVXVKMCFVDNBCD-QCVDVZFFSA-N | CAS Common Chemistry |
| Name | Rivastatin | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 |
| LogP | 4.499900000000004 | RDKit |
| Molar Refractivity | 132.1934 | RDKit |
