Back to Search
Avasimibe
CAS: 166518-60-1 | C29H43NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
166518-60-1
Molecular Formula:
C29H43NO4S
Molecular Mass:
501.73 g/mol
Names and Synonyms:
Avasimibe
Sulfamic acid, N-[2-[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester
Sulfamic acid, [[2,4,6-tris(1-methylethyl)phenyl]acetyl]-, 2,6-bis(1-methylethyl)phenyl ester
CI 1011
Avasimibe
PD 148515
Avasimin
2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate
Identifiers:
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:
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)
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 | 501.73 g/mol | CAS Common Chemistry |
| 501.7330000000003 g/mol | RDKit | |
| 501.291279856 g/mol | RDKit | |
| 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 |
| LogP | 8.126400000000007 | RDKit |
| Molar Refractivity | 146.64459999999983 | RDKit |
