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Molecule
Kasugamycin Hydrochloride
CAS: 19408-46-9 · C14H26ClN3O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19408-46-9
- Molecular Formula
- C14H26ClN3O9
- Molecular Mass
- 415.83 g/mol
Identifiers
CAS Registry Number
19408-46-9
SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O.Cl
InChI Key
ZDRBJJNXJOSCLR-NZXABURVSA-N
InChI
InChI=1S/C14H25N3O9.ClH/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22;/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24);1H/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-;/m1./s1
Names and Synonyms
- Kasugamycin Hydrochloride Common Name
- D-chiro-Inositol, 3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-α-D-arabino-hexopyranosyl]-, hydrochloride (1:1) Synonym
- Kasugamycin, monohydrochloride Synonym
- D-chiro-Inositol, 3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-α-D-arabino-hexopyranosyl]-, monohydrochloride Synonym
- Kasumin Synonym
- Kasugamycin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.83 g/mol | CAS Common Chemistry |
| 415.82700000000017 g/mol | RDKit | |
| 415.827 g/mol | RDKit | |
| 415.824 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(=N)NC1CC(N)C(OC1C)OC2C(O)C(O)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H25N3O9.ClH/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22;/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24);1H/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDRBJJNXJOSCLR-NZXABURVSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C (decomp) | CAS Common Chemistry |
| Name | Kasugamycin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 221.31 Ų | RDKit |
| LogP | -4.115899999999994 | RDKit |
| -4.1159 | RDKit | |
| Molar Refractivity | 92.1286 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 415.135757092 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
160
140
120
100
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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 = 415.83 g/mol. Edit any field — others recompute live.
