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Geneticin Sulfate
CAS: 108321-42-2 | C20H42N4O14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108321-42-2
Molecular Formula:
C20H42N4O14S
Molecular Mass:
594.64 g/mol
Names and Synonyms:
Geneticin Sulfate
D-Streptamine, O-2-amino-2,7-dideoxy-D-glycero-α-D-gluco-heptopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-2-deoxy-, sulfate (1:2)
D-Streptamine, O-2-amino-2,7-dideoxy-D-glycero-α-D-gluco-heptopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-2-deoxy-, sulfate (1:2) (salt)
Geneticin sulfate
Antibiotic G 418 sulfate
G 418 sulfate
Identifiers:
SMILES:
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O
InChI:
InChI=1S/C20H40N4O10.H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;(H2,1,2,3,4)/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+;/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 | 594.64 g/mol | CAS Common Chemistry |
| 594.6370000000004 g/mol | RDKit | |
| 594.2418230240002 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OC(C)C1OC(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C20H40N4O10.H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;(H2,1,2,3,4)/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNQZPJLBGRQFDD-ZMSORURPSA-N | CAS Common Chemistry |
| Name | Geneticin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 322.99000000000007 Ų | RDKit |
| LogP | -6.265800000000009 | RDKit |
| Molar Refractivity | 130.04710000000006 | RDKit |
