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Molecule
Arbekacin
CAS: 51025-85-5 · C22H44N6O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51025-85-5
- Molecular Formula
- C22H44N6O10
- Molecular Mass
- 552.63 g/mol
Identifiers
CAS Registry Number
51025-85-5
SMILES
NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChI Key
MKKYBZZTJQGVCD-XTCKQBCOSA-N
InChI
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
Names and Synonyms
- Arbekacin Common Name
- D-Streptamine, O-3-amino-3-deoxy-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl-(1→4)]-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy- Synonym
- O-3-Amino-3-deoxy-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranosyl-(1→4)]-N1-[(2S)-4-amino-2-hydroxy-1-oxobutyl]-2-deoxy-D-streptamine Synonym
- 1-N-[(S)-4-Amino-2-hydroxybutyryl]-3′,4′-dideoxykanamycin B Synonym
- Arbekacin Synonym
- HBK Synonym
- 1665RB Synonym
- HABA-DKB Synonym
- AHB-DKB Synonym
- Arbecacin Synonym
- ME 1100 Synonym
- ME1100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.63 g/mol | CAS Common Chemistry |
| 552.6260000000003 g/mol | RDKit | |
| 552.626 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC3OC(CO)C(O)C(N)C3O)C(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKKYBZZTJQGVCD-XTCKQBCOSA-N | CAS Common Chemistry |
| Name | Arbekacin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 300.76 Ų | RDKit |
| LogP | -5.5591 | RDKit |
| Molar Refractivity | 132.53580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 552.3118916079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 552.63 g/mol. Edit any field — others recompute live.
