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Molecule
Lovastatin Sodium Salt
CAS: 75225-50-2 · C24H38NaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75225-50-2
- Molecular Formula
- C24H38NaO6
- Molecular Mass
- 445.55 g/mol
Identifiers
CAS Registry Number
75225-50-2
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](O)C[C@@H](O)CC(=O)O)[C@H]21.[Na]
InChI Key
PDWLGNSFYLIXBF-AXHZAXLDSA-N
InChI
InChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1
Names and Synonyms
- Lovastatin Sodium Salt Common Name
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-, sodium salt (1:1), (βR,δR,1S,2S,6R,8S,8aR)- Synonym
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-, monosodium salt, [1S-[1α(βS*,δS*),2α,6β,8β(R*),8aα]]- Synonym
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-, monosodium salt, (βR,δR,1S,2S,6R,8S,8aR)- Synonym
- Sodium mevinolinate Synonym
- MSD 803, sodium salt Synonym
- Monacolin K sodium salt Synonym
- MB 530B Synonym
- Lovastatin sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.55 g/mol | CAS Common Chemistry |
| 445.55200000000025 g/mol | RDKit | |
| 445.552 g/mol | RDKit | |
| 446.56 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PDWLGNSFYLIXBF-AXHZAXLDSA-N | CAS Common Chemistry |
| Name | Lovastatin sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.06000000000002 Ų | RDKit |
| 104.06 Ų | RDKit | |
| LogP | 3.3348000000000013 | RDKit |
| 3.3348 | RDKit | |
| Molar Refractivity | 120.35440000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 445.2566082159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 445.55 g/mol. Edit any field — others recompute live.
