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Molecule
Micronomicin Sulfate
CAS: 66803-19-8 · C20H43N5O11S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66803-19-8
- Molecular Formula
- C20H43N5O11S
- Molecular Mass
- 561.66 g/mol
Identifiers
CAS Registry Number
66803-19-8
SMILES
CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.O=S(=O)(O)O
InChI Key
MQDGQSCLOYLSEK-SCFBDNQUSA-N
InChI
InChI=1S/C20H41N5O7.H2O4S/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2;1-5(2,3)4/h9-19,24-28H,4-8,21-23H2,1-3H3;(H2,1,2,3,4)/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-;/m0./s1
Names and Synonyms
- Micronomicin Sulfate Synonym
- D-Streptamine, O-2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-α-D-erythro-hexopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-2-deoxy-, sulfate (1:?) Synonym
- D-Streptamine, O-2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-α-D-erythro-hexopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-2-deoxy-, sulfate (salt) Synonym
- Micronomicin sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.66 g/mol | CAS Common Chemistry |
| 561.6550000000004 g/mol | RDKit | |
| 561.655 g/mol | RDKit | |
| 561.648 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(CNC)CCC3N)C(N)CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C20H41N5O7.H2O4S/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2;1-5(2,3)4/h9-19,24-28H,4-8,21-23H2,1-3H3;(H2,1,2,3,4)/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQDGQSCLOYLSEK-SCFBDNQUSA-N | CAS Common Chemistry |
| Name | Micronomicin sulfate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 274.33 Ų | RDKit |
| LogP | -4.368800000000002 | RDKit |
| -4.3688 | RDKit | |
| Molar Refractivity | 129.51340000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 561.267978196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 561.66 g/mol. Edit any field — others recompute live.
