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Zofenopril Calcium
CAS: 81938-43-4 | C22H23CaNO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81938-43-4
Molecular Formula:
C22H23CaNO4S2
Molecular Mass:
469.64 g/mol
Names and Synonyms:
Zofenopril Calcium
L-Proline, 1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt (2:1), (4S)-
L-Proline, 1-[3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt, [1(R*),2α,4α]-
Zofenopril calcium
SQ 26991
Zoprace
Zofenil
Identifiers:
SMILES:
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.[Ca]
InChI:
InChI=1S/C22H23NO4S2.Ca/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);/t15-,18+,19+;/m1./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 | 469.64 g/mol | CAS Common Chemistry |
| 469.6410000000002 g/mol | RDKit | |
| 469.06944119599996 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(SCC(C(=O)N1CC(SC=2C=CC=CC2)CC1C(=O)O)C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4S2.Ca/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);/t15-,18+,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITYYOFPEROWRNL-BQBHMPFISA-N | CAS Common Chemistry |
| Name | Zofenopril calcium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 3.6617000000000015 | RDKit |
| Molar Refractivity | 121.98930000000004 | RDKit |
