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Molecule
Avasimibe
CAS: 166518-60-1 · C29H43NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 166518-60-1
- Molecular Formula
- C29H43NO4S
- Molecular Mass
- 501.73 g/mol
Identifiers
CAS Registry Number
166518-60-1
SMILES
CC(C)c1cc(C(C)C)c(CC(O)=NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChI Key
PTQXTEKSNBVPQJ-UHFFFAOYSA-N
InChI
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
Names and Synonyms
- Avasimibe Common Name
- Sulfamic acid, N-[2-[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester Synonym
- Sulfamic acid, [[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester Synonym
- CI 1011 Synonym
- Avasimibe Synonym
- PD 148515 Synonym
- Avasimin Synonym
- 2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.73 g/mol | CAS Common Chemistry |
| 501.7330000000003 g/mol | RDKit | |
| 501.733 g/mol | RDKit | |
| 501.726 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NS(=O)(=O)OC=1C(=CC=CC1C(C)C)C(C)C)CC=2C(=CC(=CC2C(C)C)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=PTQXTEKSNBVPQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Avasimibe | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.96000000000001 Ų | RDKit |
| 75.96 Ų | RDKit | |
| LogP | 8.126400000000007 | RDKit |
| 8.1264 | RDKit | |
| 7.71 | chempirical lib | |
| Molar Refractivity | 146.64459999999983 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5517 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 501.291279856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 501.73 g/mol. Edit any field — others recompute live.
