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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
Names and Synonyms:
Spectinomycin Dihydrochloride Pentahydrate
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)-
4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate
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)]-
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)-
Spectinomycin dihydrochloride pentahydrate
Spectinomycin hydrochloride hydrate
Identifiers:
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:
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
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 | 495.35 g/mol | CAS Common Chemistry |
| 495.35000000000025 g/mol | RDKit | |
| 494.16452995199984 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 108.9288 | RDKit |
