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Molecule
Dalcetrapib
CAS: 211513-37-0 · C23H35NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 211513-37-0
- Molecular Formula
- C23H35NO2S
- Molecular Mass
- 389.61 g/mol
Identifiers
CAS Registry Number
211513-37-0
SMILES
CCC(CC)CC1(C(O)=Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChI Key
YZQLWPMZQVHJED-UHFFFAOYSA-N
InChI
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
Names and Synonyms
- Dalcetrapib Synonym
- Propanethioic acid, 2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester Synonym
- JTT 705 Synonym
- Dalcetrapib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.61 g/mol | CAS Common Chemistry |
| 389.6050000000003 g/mol | RDKit | |
| 389.605 g/mol | RDKit | |
| 389.598 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dalcetrapib | CAS Common Chemistry |
| Canonical SMILES | O=C(SC=1C=CC=CC1NC(=O)C2(CCCCC2)CC(CC)CC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26) | CAS Common Chemistry |
| InChI Key | InChIKey=YZQLWPMZQVHJED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-63.5 °C | CAS Common Chemistry |
| Name | Dalcetrapib | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 7.3261000000000065 | RDKit |
| 7.3261 | RDKit | |
| 6.72 | chempirical lib | |
| Molar Refractivity | 116.07480000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6522 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 389.23885036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 389.61 g/mol. Edit any field — others recompute live.
