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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 Mass:
418.57 g/mol
Names and Synonyms:
Simvastatin
Zorced
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
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]]-
Simvastatin
MK 733
L 644128-000U
Zocor
Synvinolin
Velostatin
(+)-Simvastatin
Cholestat
Lipex
Denan
Kolestevan
Lipovas
Lodales
Modutrol
Nor-Vastina
Rechol
Simovil
Simvotin
Sinvacor
Sivastin
Valemia
Zocord
Lipinorm
Liponorm
Eucor
Sinvascor
Simvastatin lactone
Apo-Simvastatin
Co-Simvastatin
Novo-Simvastatin
Pms-simvastatin
Simlo 20
Simlip 20
Starstat 20
Simi 20
Simastin 20
Bestatin 20
Simlup 20
Zosta
Simvofix
Zocor Forte
Simvastol
Simvas
Simlip
Simvasterol
Vazilip
Simvachol
Lycostatin
Vasilip
Apo-Simva
Egilipid
Simcovas
Simgal
Simratio
Simvacard
Simvacor
Simvahexal
Vastan
Ximve
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
Key Properties
Melting Point
135-138 °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 | 418.57 g/mol | CAS Common Chemistry |
| 418.57400000000024 g/mol | RDKit | |
| 418.2719243159999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)(C)CC)C32)C)CC(O)C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N | CAS Common Chemistry |
| Melting Point | 135-138 °C | CAS Common Chemistry |
| Name | Simvastatin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 4.585600000000005 | RDKit |
| Molar Refractivity | 115.45480000000006 | RDKit |
