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Molecule
Spectinomycin Hydrochloride
CAS: 21736-83-4 · C14H26Cl2N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21736-83-4
- Molecular Formula
- C14H26Cl2N2O7
- Molecular Mass
- 405.28 g/mol
Identifiers
CAS Registry Number
21736-83-4
SMILES
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl
InChI Key
FOGDPGQSHLLYIK-XYQGXRRISA-N
InChI
InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1
Names and Synonyms
- Spectinomycin Hydrochloride Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride (1:2), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, [2R-(2α,4aβ,5aβ,6β,7β,8β,9α,9aα,10aβ)]- Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- Synonym
- Spectinomycin dihydrochloride Synonym
- Spectinomycin hydrochloride Synonym
- Stanilo Synonym
- (+)-Spectinomycin dihydrochloride Synonym
- NSC 248616 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.28 g/mol | CAS Common Chemistry |
| 405.27500000000003 g/mol | RDKit | |
| 405.275 g/mol | RDKit | |
| 405.269 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOGDPGQSHLLYIK-XYQGXRRISA-N | CAS Common Chemistry |
| Name | Spectinomycin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 129.51 Ų | RDKit |
| LogP | -2.081999999999998 | RDKit |
| -2.082 | RDKit | |
| Molar Refractivity | 90.85980000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 404.11170653199997 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
0 ppm
| 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 = 405.28 g/mol. Edit any field — others recompute live.
