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Molecule
Simvastatin
CAS: 79902-63-9 · C25H38O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79902-63-9
- Molecular Formula
- C25H38O5
- Molecular Mass
- 418.57 g/mol
Identifiers
CAS Registry Number
79902-63-9
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 Key
RYMZZMVNJRMUDD-HGQWONQESA-N
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
Names and Synonyms
- Simvastatin Common Name
- Zorced 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
- 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
- Simvastatin Synonym
- MK 733 Synonym
- L 644128-000U Synonym
- Zocor Synonym
- Synvinolin Synonym
- Velostatin Synonym
- (+)-Simvastatin Synonym
- Cholestat Synonym
- Lipex Synonym
- Denan Synonym
- Kolestevan Synonym
- Lipovas Synonym
- Lodales Synonym
- Modutrol Synonym
- Nor-Vastina Synonym
- Rechol Synonym
- Simovil Synonym
- Simvotin Synonym
- Sinvacor Synonym
- Sivastin Synonym
- Valemia Synonym
- Zocord Synonym
- Lipinorm Synonym
- Liponorm Synonym
- Eucor Synonym
- Sinvascor Synonym
- Simvastatin lactone Synonym
- Apo-Simvastatin Synonym
- Co-Simvastatin Synonym
- Novo-Simvastatin Synonym
- Pms-simvastatin Synonym
- Simlo 20 Synonym
- Simlip 20 Synonym
- Starstat 20 Synonym
- Simi 20 Synonym
- Simastin 20 Synonym
- Bestatin 20 Synonym
- Simlup 20 Synonym
- Zosta Synonym
- Simvofix Synonym
- Zocor Forte Synonym
- Simvastol Synonym
- Simvas Synonym
- Simlip Synonym
- Simvasterol Synonym
- Vazilip Synonym
- Simvachol Synonym
- Lycostatin Synonym
- Vasilip Synonym
- Apo-Simva Synonym
- Egilipid Synonym
- Simcovas Synonym
- Simgal Synonym
- Simratio Synonym
- Simvacard Synonym
- Simvacor Synonym
- Simvahexal Synonym
- Vastan Synonym
- Ximve Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.57 g/mol | CAS Common Chemistry |
| 418.57400000000024 g/mol | RDKit | |
| 418.574 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 |
| 4.5856 | RDKit | |
| Molar Refractivity | 115.45480000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 418.2719243159999 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 |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 418.57 g/mol. Edit any field — others recompute live.
