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Apramycin Sulfate
CAS: 65710-07-8 | C21H43N5O15S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65710-07-8
Molecular Formula:
C21H43N5O15S
Molecular Mass:
637.66 g/mol
Names and Synonyms:
Apramycin Sulfate
D-Streptamine, O-4-amino-4-deoxy-α-D-glucopyranosyl-(1→8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-α-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1→4)-2-deoxy-, sulfate (1:?)
D-Streptamine, O-4-amino-4-deoxy-α-D-glucopyranosyl-(1→8)-O-(8R)-2-amino-2,3,7-trideoxy-7-(methylamino)-D-glycero-α-D-allo-octodialdo-1,5:8,4-dipyranosyl-(1→4)-2-deoxy-, sulfate (salt)
Apramycin sulfate
Identifiers:
SMILES:
CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O.O=S(=O)(O)O
InChI:
InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/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 | 637.66 g/mol | CAS Common Chemistry |
| 637.6620000000005 g/mol | RDKit | |
| 637.2476366760001 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCC1OC(OC2OC3CC(N)C(OC3C(O)C2NC)OC4C(O)C(O)C(N)CC4N)C(O)C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WGLYHYWDYPSNPF-RQFIXDHTSA-N | CAS Common Chemistry |
| Name | Apramycin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 358.24000000000007 Ų | RDKit |
| LogP | -7.602100000000014 | RDKit |
| Molar Refractivity | 137.22150000000005 | RDKit |
