26Q
Summary
Name: | N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine |
Formula: | C21 H23 N O6 |
Formal charge: | 0 |
Formula weight: | 385.41 Da |
Component type: | SACCHARIDE |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine |
OpenEye OEToolkits | 1.7.6 | (E)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-phenylphenyl)prop-2-enamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c3ccc(c2ccccc2)cc3 |
InChI | InChI | 1.03 | InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1 |
InChIKey | InChI | 1.03 | BXIQZJVUHNZTDW-KLXRIHHNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](NC(=O)C=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2ccc(cc2)C=CC(=O)NC3C(C(C(C(O3)CO)O)O)O |