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Molecule
Geneticin Sulfate
CAS: 108321-42-2 · C20H42N4O14S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108321-42-2
- Molecular Formula
- C20H42N4O14S
- Molecular Mass
- 594.64 g/mol
Identifiers
CAS Registry Number
108321-42-2
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 Key
QNQZPJLBGRQFDD-ZMSORURPSA-N
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
Names and Synonyms
- Geneticin Sulfate Synonym
- 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) Synonym
- 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) Synonym
- Geneticin sulfate Synonym
- Antibiotic G 418 sulfate Synonym
- G 418 sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.64 g/mol | CAS Common Chemistry |
| 594.6370000000004 g/mol | RDKit | |
| 594.637 g/mol | RDKit | |
| 594.63 g/mol | chempirical lib | |
| 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 |
| 322.99 Ų | RDKit | |
| 354.99 Ų | chempirical lib | |
| LogP | -6.265800000000009 | RDKit |
| -6.2658 | RDKit | |
| Molar Refractivity | 130.04710000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 594.2418230240002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 594.64 g/mol. Edit any field — others recompute live.
