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Simvastatin
CAS: 79902-63-9 | C25H38O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79902-63-9
Molecular Formula:
C25H38O5
Molecular Weight:
418.57400000000024 g/mol
Names and Synonyms:
Simvastatin
Common Name
Ximve
Synonym
Vastan
Synonym
Simvahexal
Synonym
Simvacor
Synonym
Simvacard
Synonym
Simratio
Synonym
Simgal
Synonym
Simcovas
Synonym
Egilipid
Synonym
Apo-Simva
Synonym
Vasilip
Synonym
Lycostatin
Synonym
Simvachol
Synonym
Vazilip
Synonym
Simvasterol
Synonym
Simlip
Synonym
Simvas
Synonym
Simvastol
Synonym
Zocor Forte
Synonym
Simvofix
Synonym
Zosta
Synonym
Simlup 20
Synonym
Bestatin 20
Synonym
Simastin 20
Synonym
Simi 20
Synonym
Starstat 20
Synonym
Simlip 20
Synonym
Simlo 20
Synonym
Pms-simvastatin
Synonym
Novo-Simvastatin
Synonym
Co-Simvastatin
Synonym
Apo-Simvastatin
Synonym
Simvastatin lactone
Synonym
Sinvascor
Synonym
Eucor
Synonym
Liponorm
Synonym
Lipinorm
Synonym
Zocord
Synonym
Valemia
Synonym
Sivastin
Synonym
Sinvacor
Synonym
Simvotin
Synonym
Simovil
Synonym
Rechol
Synonym
Nor-Vastina
Synonym
Modutrol
Synonym
Lodales
Synonym
Lipovas
Synonym
Kolestevan
Synonym
Denan
Synonym
Lipex
Synonym
Cholestat
Synonym
(+)-Simvastatin
Synonym
Velostatin
Synonym
Synvinolin
Synonym
Zocor
Synonym
L 644128-000U
Synonym
MK 733
Synonym
Simvastatin
Synonym
Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α,3α,7β,8β(2S*,4S*),8aβ]]-
Synonym
Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
Synonym
Zorced
Synonym
Identifiers:
SMILES:
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChI:
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 418.57 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)(C)CC)C32)C)CC(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N None | Legacy Database |
| cas-melting-point | 135-138 °C None | Legacy Database |
| cas-name | Simvastatin None | Legacy Database |
| LogP | 4.585600000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 418.57400000000024 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 418.2719243159999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 30 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 115.45480000000006 | RDKit |