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Molecule
Hygromycin B
CAS: 31282-04-9 · C20H37N3O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31282-04-9
- Molecular Formula
- C20H37N3O13
- Molecular Mass
- 527.52 g/mol
Identifiers
CAS Registry Number
31282-04-9
SMILES
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O
InChI Key
GRRNUXAQVGOGFE-HUCHGKBZSA-N
InChI
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1
Names and Synonyms
- Hygromycin B Synonym
- Hygromix 2.4 Synonym
- Antihelmycin Synonym
- Hygrovetin Synonym
- D-Streptamine, O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1→2-3)-O-β-D-talopyranosyl-(1→5)-2-deoxy-N3-methyl- Synonym
- Hygromycin B Synonym
- O-6-Amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1→2-3)-O-β-D-talopyranosyl-(1→5)-2-deoxy-N3-methyl-D-streptamine Synonym
- Hygrovetine Synonym
- Hygromix-8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.52 g/mol | CAS Common Chemistry |
| 527.5240000000002 g/mol | RDKit | |
| 527.524 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(N)CC(NC)C2O)C3OC4(OC3C1O)OC(C(O)C(O)C4O)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRRNUXAQVGOGFE-HUCHGKBZSA-N | CAS Common Chemistry |
| Name | Hygromycin B | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 272.06 Ų | RDKit |
| LogP | -7.2705999999999955 | RDKit |
| -7.2706 | RDKit | |
| Molar Refractivity | 114.51190000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 527.2326382439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 527.52 g/mol. Edit any field — others recompute live.
