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Molecule
Β-Neuraminic Acid, N-Acetyl-, Methyl Ester, Hydrate (1:1)
CAS: 50998-13-5 · C12H23NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50998-13-5
- Molecular Formula
- C12H23NO10
- Molecular Mass
- 341.31 g/mol
Identifiers
CAS Registry Number
50998-13-5
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 Key
UIUNVNKHJXXRLV-JYMIJESRSA-N
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
Names and Synonyms
- Β-Neuraminic Acid, N-Acetyl-, Methyl Ester, Hydrate (1:1) Synonym
- β-Neuraminic acid, N-acetyl-, methyl ester, hydrate (1:1) Synonym
- D-glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, methyl ester, monohydrate Synonym
- β-Neuraminic acid, N-acetyl-, methyl ester, monohydrate Synonym
- N-Acetyl-β-neuraminic acid methyl ester monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.31 g/mol | CAS Common Chemistry |
| 341.31300000000016 g/mol | RDKit | |
| 341.313 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 |
| 200.77 Ų | RDKit | |
| LogP | -3.767799999999998 | RDKit |
| -3.7678 | RDKit | |
| Molar Refractivity | 74.70160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 341.13219593599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 341.31 g/mol. Edit any field — others recompute live.
