Back to Search
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
Names and Synonyms:
Netilmicin Sulfate
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)
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)
Netilmicin sulfate
Netillin
Certomycin
Vectacin
Zetamicin
Netilyn
Nettacin
Netromicine
Naitimixing
Netiline
Identifiers:
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:
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
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 | 573.67 g/mol | CAS Common Chemistry |
| 573.6660000000003 g/mol | RDKit | |
| 573.2679781959998 g/mol | RDKit | |
| 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 |
| LogP | -3.853499999999997 | RDKit |
| Molar Refractivity | 133.80840000000006 | RDKit |
