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Molecule
D-Glycero-D-Galacto-Non-2-Enonic Acid, 5-(Acetylamino)-2,6-Anhydro-4-Azido-3,4,5-Trideoxy-, Methyl Ester, 7,8,9-Triacetate
CAS: 130525-58-5 · C18H24N4O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130525-58-5
- Molecular Formula
- C18H24N4O10
- Molecular Mass
- 456.41 g/mol
Identifiers
CAS Registry Number
130525-58-5
SMILES
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](N=C(C)O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChI Key
ANKWFOHGBMGGAL-IIHMKKKESA-N
InChI
InChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14+,15+,16+,17+/m0/s1
Names and Synonyms
- D-Glycero-D-Galacto-Non-2-Enonic Acid, 5-(Acetylamino)-2,6-Anhydro-4-Azido-3,4,5-Trideoxy-, Methyl Ester, 7,8,9-Triacetate Systematic Name
- D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-4-azido-3,4,5-trideoxy-, methyl ester, 7,8,9-triacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.41 g/mol | CAS Common Chemistry |
| 456.40800000000036 g/mol | RDKit | |
| 456.408 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1C=C(OC(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C1NC(=O)C)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14+,15+,16+,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANKWFOHGBMGGAL-IIHMKKKESA-N | CAS Common Chemistry |
| Name | D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-4-azido-3,4,5-trideoxy-, methyl ester, 7,8,9-triacetate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.77999999999997 Ų | RDKit |
| 195.78 Ų | RDKit | |
| 195.53 Ų | chempirical lib | |
| LogP | 0.8924999999999996 | RDKit |
| 0.8925 | RDKit | |
| Molar Refractivity | 105.17280000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 456.14924296799984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 456.41 g/mol. Edit any field — others recompute live.
