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Molecule
Daclatasvir Dihydrochloride
CAS: 1009119-65-6 · C40H52Cl2N8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1009119-65-6
- Molecular Formula
- C40H52Cl2N8O6
- Molecular Mass
- 811.81 g/mol
Identifiers
CAS Registry Number
1009119-65-6
SMILES
COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl
InChI Key
BVZLLUDATICXCI-JMSCDMLISA-N
InChI
InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1
Names and Synonyms
- Daclatasvir Dihydrochloride Common Name
- Carbamic acid, N,N′-[[1,1′-biphenyl]-4,4′-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C′-dimethyl ester, hydrochloride (1:2) Synonym
- Daclatasvir dihydrochloride Synonym
- BMS 790052-05 Synonym
- Daklinza Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 811.81 g/mol | CAS Common Chemistry |
| 811.8120000000002 g/mol | RDKit | |
| 811.812 g/mol | RDKit | |
| 811.806 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)NC(C(=O)N1CCCC1C2=NC=C(N2)C=3C=CC(=CC3)C=4C=CC(=CC4)C5=CN=C(N5)C6N(C(=O)C(NC(=O)OC)C(C)C)CCC6)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BVZLLUDATICXCI-JMSCDMLISA-N | CAS Common Chemistry |
| Name | Daclatasvir dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 181.61999999999998 Ų | RDKit |
| 181.62 Ų | RDKit | |
| 172.58 Ų | chempirical lib | |
| LogP | 7.47440000000001 | RDKit |
| 7.4744 | RDKit | |
| 6.74 | chempirical lib | |
| Molar Refractivity | 220.3109999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 810.338686744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 811.81 g/mol. Edit any field — others recompute live.
