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Molecule
Candesartan Cilexetil
CAS: 145040-37-5 · C33H34N6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145040-37-5
- Molecular Formula
- C33H34N6O6
- Molecular Mass
- 610.67 g/mol
Identifiers
CAS Registry Number
145040-37-5
SMILES
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI Key
GHOSNRCGJFBJIB-UHFFFAOYSA-N
InChI
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
Names and Synonyms
- Candesartan Cilexetil Common Name
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester Synonym
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (±)- Synonym
- 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester Synonym
- TCV 116 Synonym
- (±)-1-Hydroxyethyl 2-ethoxy-1-[p-(o-1H-tetrazol-5-ylphenyl)l]-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester) Synonym
- Candesartan cilexetil Synonym
- Atacand Synonym
- TCY 116 Synonym
- Blopress Synonym
- 2-Ethoxy-1-[(2′-(1H-tetrazol-5-yl)-1,1′-biphenyl-4-yl)methyl]-7-benzimidazolecarboxylic acid 1-(cyclohexyloxycarbonyloxy)ethyl ester Synonym
- 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate Synonym
- 1-Cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate Synonym
- 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.67 g/mol | CAS Common Chemistry |
| 610.6710000000002 g/mol | RDKit | |
| 610.671 g/mol | RDKit | |
| 611.679 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(OC(=O)C1=CC=CC=2N=C(OCC)N(C21)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5)C)OC6CCCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) | CAS Common Chemistry |
| InChI Key | InChIKey=GHOSNRCGJFBJIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C (decomp) | CAS Common Chemistry |
| Name | Candesartan cilexetil | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 143.33999999999997 Ų | RDKit |
| 143.34 Ų | RDKit | |
| 135.18 Ų | chempirical lib | |
| LogP | 6.319100000000007 | RDKit |
| 6.3191 | RDKit | |
| Molar Refractivity | 164.37019999999956 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 610.253982808 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 |
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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 = 610.67 g/mol. Edit any field — others recompute live.
