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Molecule
Dihydrostreptomycin
CAS: 128-46-1 · C21H41N7O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-46-1
- Molecular Formula
- C21H41N7O12
- Molecular Mass
- 583.60 g/mol
Identifiers
CAS Registry Number
128-46-1
SMILES
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChI Key
ASXBYYWOLISCLQ-HZYVHMACSA-N
InChI
InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Names and Synonyms
- Dihydrostreptomycin Synonym
- D-Streptamine, O-2-deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N1,N3-bis(aminoiminomethyl)- Synonym
- Streptomycin, dihydro- Synonym
- D-Streptamine, O-2-deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N,N′-bis(aminoiminomethyl)- Synonym
- Streptomycin, deoxydihydrohydroxy- Synonym
- O-2-Deoxy-2-(methylamino)-α-L-glucopyranosyl-(1→2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1→4)-N1,N3-bis(aminoiminomethyl)-D-streptamine Synonym
- DHSM Synonym
- 2,4-Diguanidino-3,5,6-trihydroxycyclohexyl-5-deoxy-2-O-(2-deoxy-2-methylamino-α-L-glucopyranosyl)-3-hydroxymethyl-β-L-lyxo-pentanofuranoside Synonym
- Dihydrostreptomycin Synonym
- DST Synonym
- Abiocine Synonym
- Vibriomycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Dihydrostreptomycin | CAS Common Chemistry |
| Molecular Mass | 583.60 g/mol | CAS Common Chemistry |
| 583.5960000000005 g/mol | RDKit | |
| 583.596 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC3OC(CO)C(O)C(O)C3NC)C(NC(=N)N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ASXBYYWOLISCLQ-HZYVHMACSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 334.5900000000001 Ų | RDKit |
| 334.59 Ų | RDKit | |
| 310.89 Ų | chempirical lib | |
| LogP | -7.948360000000005 | RDKit |
| -7.9484 | RDKit | |
| Molar Refractivity | 132.4207 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 583.281319752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 583.60 g/mol. Edit any field — others recompute live.
