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Molecule
Lovastatin
CAS: 75330-75-5 · C24H36O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75330-75-5
- Molecular Formula
- C24H36O5
- Molecular Mass
- 404.55 g/mol
Identifiers
CAS Registry Number
75330-75-5
SMILES
CC[C@H](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
PCZOHLXUXFIOCF-BXMDZJJMSA-N
InChI
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
Names and Synonyms
- Lovastatin Common Name
- Butanoic acid, 2-methyl-, (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, (2S)- Synonym
- Butanoic acid, 2-methyl-, 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(R*),3α,7β,8β(2S*,4S*),8aβ]]- Synonym
- Mevinolin Synonym
- MSD 803 Synonym
- Monacolin K Synonym
- Antibiotic MB 530B Synonym
- MK 803 Synonym
- Monacolin K lactone Synonym
- Lovastatin Synonym
- Mevacor Synonym
- L 154803 Synonym
- (+)-Mevinolin Synonym
- 6α-Methylcompactin Synonym
- Sivlor Synonym
- Mevlor Synonym
- Lovalip Synonym
- Mevinacor Synonym
- Altocor Synonym
- Lovastatin lactone Synonym
- Lostatin Synonym
- Lestric Synonym
- Lovacard Synonym
- Lovex Synonym
- Altoprev Synonym
- NSC 633781 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.55 g/mol | CAS Common Chemistry |
| 404.54700000000025 g/mol | RDKit | |
| 404.547 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)CC)C32)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | Lovastatin | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.195500000000004 | RDKit |
| 4.1955 | RDKit | |
| Molar Refractivity | 110.83780000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 404.2562742519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 404.55 g/mol. Edit any field — others recompute live.
