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Arbekacin
CAS: 51025-85-5 | C22H44N6O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51025-85-5
Molecular Formula:
C22H44N6O10
Molecular Mass:
552.63 g/mol
Names and Synonyms:
Arbekacin
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-
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
1-N-[(S)-4-Amino-2-hydroxybutyryl]-3′,4′-dideoxykanamycin B
Arbekacin
HBK
1665RB
HABA-DKB
AHB-DKB
Arbecacin
ME 1100
ME1100
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.63 g/mol | CAS Common Chemistry |
| 552.6260000000003 g/mol | RDKit | |
| 552.3118916079999 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 | RDKit |
