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Molecule
Neomycin B Sulfate
CAS: 4146-30-9 · C23H48N6O17S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4146-30-9
- Molecular Formula
- C23H48N6O17S
- Molecular Mass
- 712.73 g/mol
Identifiers
CAS Registry Number
4146-30-9
SMILES
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
InChI Key
OIXVKQDWLFHVGR-WQDIDPJDSA-N
InChI
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
Names and Synonyms
- Neomycin B Sulfate Common Name
- D-Streptamine, O-2,6-diamino-2,6-dideoxy-β-L-idopyranosyl-(1→3)-O-β-D-ribofuranosyl-(1→5)-O-[2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl-(1→4)]-2-deoxy-, sulfate (1:3) Synonym
- Neomycin B, sulfate (1:3) (salt) Synonym
- D-Streptamine, O-2,6-diamino-2,6-dideoxy-β-L-idopyranosyl-(1→3)-O-β-D-ribofuranosyl-(1→5)-O-[2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl-(1→4)]-2-deoxy-, sulfate (1:3) (salt) Synonym
- Neomycin B sulfate Synonym
- Neomycin B trisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 712.73 g/mol | CAS Common Chemistry |
| 712.7290000000005 g/mol | RDKit | |
| 712.729 g/mol | RDKit | |
| 712.722 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OCC1OC(OC2C(O)C(N)CC(N)C2OC3OC(CN)C(O)C(O)C3N)C(O)C1OC4OC(CN)C(O)C(O)C4N | CAS Common Chemistry |
| InChI | InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIXVKQDWLFHVGR-WQDIDPJDSA-N | CAS Common Chemistry |
| Name | Neomycin B sulfate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 427.71000000000004 Ų | RDKit |
| 427.71 Ų | RDKit | |
| 459.71 Ų | chempirical lib | |
| LogP | -9.548100000000018 | RDKit |
| -9.5481 | RDKit | |
| Molar Refractivity | 152.53340000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 712.2796650760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 712.73 g/mol. Edit any field — others recompute live.
