Back to Search
Molecule
Netilmicin Sulfate
CAS: 56391-57-2 · C21H43N5O11S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56391-57-2
- Molecular Formula
- C21H43N5O11S
- Molecular Mass
- 573.67 g/mol
Identifiers
CAS Registry Number
56391-57-2
SMILES
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O
InChI Key
PQHZSWZPVGHDEZ-UIQTUGNFSA-N
InChI
InChI=1S/C21H41N5O7.H2O4S/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-5(2,3)4/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;(H2,1,2,3,4)/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;/m1./s1
Names and Synonyms
- Netilmicin Sulfate Synonym
- D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-glycero-hex-4-enopyranosyl-(1→4)]-2-deoxy-N1-ethyl-, sulfate (2:5) Synonym
- D-Streptamine, O-3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)-O-[2,6-diamino-2,3,4,6-tetradeoxy-α-D-glycero-hex-4-enopyranosyl-(1→4)]-2-deoxy-N1-ethyl-, sulfate (2:5) (salt) Synonym
- Netilmicin sulfate Synonym
- Netillin Synonym
- Certomycin Synonym
- Vectacin Synonym
- Zetamicin Synonym
- Netilyn Synonym
- Nettacin Synonym
- Netromicine Synonym
- Naitimixing Synonym
- Netiline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 573.67 g/mol | CAS Common Chemistry |
| 573.6660000000003 g/mol | RDKit | |
| 573.666 g/mol | RDKit | |
| 573.659 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)CC2NCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H41N5O7.H2O4S/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-5(2,3)4/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;(H2,1,2,3,4)/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQHZSWZPVGHDEZ-UIQTUGNFSA-N | CAS Common Chemistry |
| Name | Netilmicin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 274.3299999999999 Ų | RDKit |
| 274.33 Ų | RDKit | |
| LogP | -3.853499999999997 | RDKit |
| -3.8535 | RDKit | |
| Molar Refractivity | 133.80840000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 573.2679781959998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 573.67 g/mol. Edit any field — others recompute live.
