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Molecule
D-Streptamine, O-6-Amino-6-Deoxy-Α-D-Glucopyranosyl-(1→4)-O-[3-Deoxy-4-C-Methyl-3-(Methylamino)-Β-L-Arabinopyranosyl-(1→6)]-N1-[(2S)-3-Amino-2-Hydroxy-1-Oxopropyl]-2-Deoxy-, Sulfate (1:?)
CAS: 67814-76-0 · C22H45N5O16S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67814-76-0
- Molecular Formula
- C22H45N5O16S
- Molecular Mass
- 667.69 g/mol
Identifiers
CAS Registry Number
67814-76-0
SMILES
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N=C(O)[C@@H](O)CN)OC[C@]1(C)O.O=S(=O)(O)O
InChI Key
DDXRHRXGIWOVDQ-MGAUJLSLSA-N
InChI
InChI=1S/C22H43N5O12.H2O4S/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21;1-5(2,3)4/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34);(H2,1,2,3,4)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-;/m0./s1
Names and Synonyms
- D-Streptamine, O-6-Amino-6-Deoxy-Α-D-Glucopyranosyl-(1→4)-O-[3-Deoxy-4-C-Methyl-3-(Methylamino)-Β-L-Arabinopyranosyl-(1→6)]-N1-[(2S)-3-Amino-2-Hydroxy-1-Oxopropyl]-2-Deoxy-, Sulfate (1:?) Synonym
- D-Streptamine, O-6-amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-N1-[(2S)-3-amino-2-hydroxy-1-oxopropyl]-2-deoxy-, sulfate (1:?) Synonym
- D-Streptamine, O-6-amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-N1-(3-amino-2-hydroxy-1-oxopropyl)-2-deoxy-, (S)-, sulfate (salt) Synonym
- D-Streptamine, O-6-amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-N1-[(2S)-3-amino-2-hydroxy-1-oxopropyl]-2-deoxy-, sulfate (salt) Synonym
- Isepamicin sulfate Synonym
- Isepacin Synonym
- Exacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 667.69 g/mol | CAS Common Chemistry |
| 667.6880000000003 g/mol | RDKit | |
| 667.688 g/mol | RDKit | |
| 667.681 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OCC(O)(C)C(NC)C3O)C(O)CN.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H43N5O12.H2O4S/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21;1-5(2,3)4/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34);(H2,1,2,3,4)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDXRHRXGIWOVDQ-MGAUJLSLSA-N | CAS Common Chemistry |
| Name | D-Streptamine, O-6-amino-6-deoxy-α-D-glucopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-N1-[(2S)-3-amino-2-hydroxy-1-oxopropyl]-2-deoxy-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 375.81 Ų | RDKit |
| 407.81 Ų | chempirical lib | |
| LogP | -7.336900000000013 | RDKit |
| -7.3369 | RDKit | |
| Molar Refractivity | 146.3897 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 667.2582013600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 667.69 g/mol. Edit any field — others recompute live.
