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Β-Neuraminic Acid, N-Acetyl-, Methyl Ester, Hydrate (1:1)
CAS: 50998-13-5 | C12H23NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50998-13-5
Molecular Formula:
C12H23NO10
Molecular Mass:
341.31 g/mol
Names and Synonyms:
Β-Neuraminic Acid, N-Acetyl-, Methyl Ester, Hydrate (1:1)
β-Neuraminic acid, N-acetyl-, methyl ester, hydrate (1:1)
D-glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, methyl ester, monohydrate
β-Neuraminic acid, N-acetyl-, methyl ester, monohydrate
N-Acetyl-β-neuraminic acid methyl ester monohydrate
Identifiers:
SMILES:
COC(=O)[C@]1(O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O1.O
InChI:
InChI=1S/C12H21NO9.H2O/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14;/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15);1H2/t6-,7+,8+,9+,10+,12-;/m0./s1
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 | 341.31 g/mol | CAS Common Chemistry |
| 341.31300000000016 g/mol | RDKit | |
| 341.13219593599996 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)OC)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO9.H2O/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14;/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15);1H2/t6-,7+,8+,9+,10+,12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIUNVNKHJXXRLV-JYMIJESRSA-N | CAS Common Chemistry |
| Name | β-Neuraminic acid, N-acetyl-, methyl ester, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 200.76999999999998 Ų | RDKit |
| LogP | -3.767799999999998 | RDKit |
| Molar Refractivity | 74.70160000000001 | RDKit |
