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Molecule
Tobramycin Sulfate
CAS: 79645-27-5 · C18H39N5O13S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79645-27-5
- Molecular Formula
- C18H39N5O13S
- Molecular Mass
- 565.60 g/mol
Identifiers
CAS Registry Number
79645-27-5
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 Key
ZEUUPKVZFKBXPW-TWDWGCDDSA-N
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
Names and Synonyms
- Tobramycin Sulfate Common Name
- 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) Synonym
- 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) Synonym
- Tobramycin sulfate Synonym
- Nebcin Synonym
- Tenemicin Synonym
- Obracin Synonym
- 1-Epitobramycin sulfate Synonym
- Gernebcin Synonym
- Distobram Synonym
- Tobi Synonym
- Nebicina Synonym
- Tobra Synonym
- Tobrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.60 g/mol | CAS Common Chemistry |
| 565.5990000000004 g/mol | RDKit | |
| 565.599 g/mol | RDKit | |
| 565.592 g/mol | chempirical lib | |
| 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 |
| 342.77 Ų | RDKit | |
| 374.77 Ų | chempirical lib | |
| LogP | -6.9486000000000105 | RDKit |
| -6.9486 | RDKit | |
| Molar Refractivity | 122.54840000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 565.226507308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 565.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H39N5O13S.
