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Tobramycin Sulfate
CAS: 79645-27-5 | C18H39N5O13S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79645-27-5
Molecular Formula:
C18H39N5O13S
Molecular Mass:
565.60 g/mol
Names and Synonyms:
Tobramycin Sulfate
D-Streptamine, O-3-amino-3-deoxy-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl-(1→4)]-2-deoxy-, sulfate (2:5)
D-Streptamine, O-3-amino-3-deoxy-α-D-glucopyranosyl-(1→6)-O-[2,6-diamino-2,3,6-trideoxy-α-D-ribo-hexopyranosyl-(1→4)]-2-deoxy-, sulfate (2:5) (salt)
Tobramycin sulfate
Nebcin
Tenemicin
Obracin
1-Epitobramycin sulfate
Gernebcin
Distobram
Tobi
Nebicina
Tobra
Tobrate
Identifiers:
SMILES:
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O
InChI:
InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 565.60 g/mol | CAS Common Chemistry |
| 565.5990000000004 g/mol | RDKit | |
| 565.226507308 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCC1OC(OC2C(O)C(OC3OC(CN)C(O)CC3N)C(N)CC2N)C(O)C(N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEUUPKVZFKBXPW-TWDWGCDDSA-N | CAS Common Chemistry |
| Name | Tobramycin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 342.7700000000001 Ų | RDKit |
| LogP | -6.9486000000000105 | RDKit |
| Molar Refractivity | 122.54840000000004 | RDKit |
