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Molecule
N,N′,N′′-Triacetylchitotriose
CAS: 38864-21-0 · C24H41N3O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38864-21-0
- Molecular Formula
- C24H41N3O16
- Molecular Mass
- 627.60 g/mol
Identifiers
CAS Registry Number
38864-21-0
SMILES
CC(O)=N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](C=O)N=C(C)O)[C@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
InChI Key
LRDDKCYRFNJZBX-WHFMPQCRSA-N
InChI
InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1
Names and Synonyms
- N,N′,N′′-Triacetylchitotriose Synonym
- D-Glucose, O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy- Synonym
- Glucopyranose, O-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-, D- Synonym
- Chitotriose, tri-N-acetyl- Synonym
- O-2-(Acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-D-glucose Synonym
- Chitotriose, N,N′,N′′-triacetyl- Synonym
- Tri-N-acetylchitotriose Synonym
- N,N′,N′′-Triacetylchitotriose Synonym
- Tri-N-acetyl-D-glucosamine Synonym
- Tri(N-acetylglucosamine) Synonym
- N-Acetylglucosamine trimer Synonym
- N-acetylchitotriose Synonym
- N′,N′′,N′′′-Triacetylchitotriose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.60 g/mol | CAS Common Chemistry |
| 627.5970000000003 g/mol | RDKit | |
| 627.597 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRDDKCYRFNJZBX-WHFMPQCRSA-N | CAS Common Chemistry |
| Melting Point | 304-306 °C (decomp) | CAS Common Chemistry |
| Name | N,N′,N′′-Triacetylchitotriose | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 313.59999999999997 Ų | RDKit |
| 313.6 Ų | RDKit | |
| LogP | -4.778099999999987 | RDKit |
| -4.7781 | RDKit | |
| Molar Refractivity | 143.0008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 627.2486822319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 627.60 g/mol. Edit any field — others recompute live.
