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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
Names and Synonyms:
Pravastatin
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)-
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]]-
(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
Pravastatin
Eptastatin
3β-Hydroxycompactin
Mevalothin
Pravastatin acid
Cholestate
Identifiers:
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:
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
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 | 424.53 g/mol | CAS Common Chemistry |
| 424.5340000000002 g/mol | RDKit | |
| 424.24610349199986 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 |
| Molar Refractivity | 111.44320000000006 | RDKit |
