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Molecule
Spectinomycin Dihydrochloride Pentahydrate
CAS: 22189-32-8 · C14H36Cl2N2O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22189-32-8
- Molecular Formula
- C14H36Cl2N2O12
- Molecular Mass
- 495.35 g/mol
Identifiers
CAS Registry Number
22189-32-8
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.O.O.O.O.O
InChI Key
DCHJOVNPPSBWHK-UXXUFHFZSA-N
InChI
InChI=1S/C14H24N2O7.2ClH.5H2O/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;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
Names and Synonyms
- Spectinomycin Dihydrochloride Pentahydrate Common Name
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride, hydrate (1:2:5), (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, pentahydrate Synonym
- 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate, [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, pentahydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- Synonym
- Spectinomycin dihydrochloride pentahydrate Synonym
- Spectinomycin hydrochloride hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.35 g/mol | CAS Common Chemistry |
| 495.35000000000025 g/mol | RDKit | |
| 495.344 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O7.2ClH.5H2O/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;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DCHJOVNPPSBWHK-UXXUFHFZSA-N | CAS Common Chemistry |
| Name | Spectinomycin dihydrochloride pentahydrate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 287.01 Ų | RDKit |
| LogP | -6.205499999999992 | RDKit |
| -6.2055 | RDKit | |
| Molar Refractivity | 108.9288 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 494.16452995199984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 495.35 g/mol. Edit any field — others recompute live.
