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Molecule
Chitotriose
CAS: 41708-93-4 · C18H35N3O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41708-93-4
- Molecular Formula
- C18H35N3O13
- Molecular Mass
- 501.49 g/mol
Identifiers
CAS Registry Number
41708-93-4
SMILES
N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]([C@H](O)[C@@H](N)C=O)[C@H](O)CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Key
HBAVVSYNWHLVDB-UDAFUQIYSA-N
InChI
InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
Names and Synonyms
- Chitotriose Common Name
- D-Glucose, O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-2-amino-2-deoxy- Synonym
- Chitotriose Synonym
- O-2-Amino-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-amino-2-deoxy-β-D-glucopyranosyl-(1→4)-2-amino-2-deoxy-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.49 g/mol | CAS Common Chemistry |
| 501.4860000000002 g/mol | RDKit | |
| 501.486 g/mol | RDKit | |
| Canonical SMILES | O=CC(N)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C(O)C1N)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HBAVVSYNWHLVDB-UDAFUQIYSA-N | CAS Common Chemistry |
| Name | Chitotriose | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 293.89 Ų | RDKit |
| LogP | -7.831200000000001 | RDKit |
| -7.8312 | RDKit | |
| Molar Refractivity | 108.34960000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 501.2169881799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 501.49 g/mol. Edit any field — others recompute live.
