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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
Names and Synonyms:
Hygromycin B
Hygromix 2.4
Antihelmycin
Hygrovetin
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-
Hygromycin B
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
Hygrovetine
Hygromix-8
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.52 g/mol | CAS Common Chemistry |
| 527.5240000000002 g/mol | RDKit | |
| 527.2326382439999 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 |
| Molar Refractivity | 114.51190000000003 | RDKit |
