Back to Search
Semaglutide
CAS: 910463-68-2 | C216H370N70O73S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
910463-68-2
Molecular Formula:
C216H370N70O73S2
Molecular Weight:
5179.886999999986 g/mol
Names and Synonyms:
Semaglutide
Identifiers:
SMILES:
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 5179.886999999986 g/mol | RDKit |
| Exact | Exact Molecular Weight | 5176.683351100006 g/mol | RDKit |
| Heavy | Heavy Atom Count | 361 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 77 count | RDKit |
| Hydrogen Bond Donors | 82 count | RDKit | |
| Rotatable | Rotatable Bonds | 172 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 2378.19 Ų | RDKit |
| Physical Properties | LogP | -28.994550000000118 | RDKit |
| Molar | Molar Refractivity | 1283.505400000007 | RDKit |
