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Molecule
Pravastatin
CAS: 81093-37-0 · C23H36O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81093-37-0
- Molecular Formula
- C23H36O7
- Molecular Mass
- 424.53 g/mol
Identifiers
CAS Registry Number
81093-37-0
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChI Key
TUZYXOIXSAXUGO-PZAWKZKUSA-N
InChI
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
Names and Synonyms
- Pravastatin Synonym
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (βR,δR,1S,2S,6S,8S,8aR)- Synonym
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, [1S-[1α(βS*,δS*),2α,6α,8β(R*),8aα]]- Synonym
- (βR,δR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoic acid Synonym
- Pravastatin Synonym
- Eptastatin Synonym
- 3β-Hydroxycompactin Synonym
- Mevalothin Synonym
- Pravastatin acid Synonym
- Cholestate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.53 g/mol | CAS Common Chemistry |
| 424.5340000000002 g/mol | RDKit | |
| 424.534 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(O)CC(OC(=O)C(C)CC)C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N | CAS Common Chemistry |
| Name | Pravastatin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.29 Ų | RDKit |
| LogP | 2.4404000000000003 | RDKit |
| 2.4404 | RDKit | |
| Molar Refractivity | 111.44320000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 424.24610349199986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 424.53 g/mol. Edit any field — others recompute live.
