Obsolete: WZ4
Summary
| Name: | methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside |
| Synonyms: | Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE |
| Formula: | C33 H57 N O25 S |
| Formal charge: | 0 |
| Formula weight: | 899.862 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC5C(O)C(O)C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O)COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O)CO)CO)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5NC(C)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)OC)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CS[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CSC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H57NO25S/c1-8(38)34-14-20(44)15(39)9(3-35)53-29(14)59-28-23(47)17(41)10(4-36)54-32(28)58-27-19(43)12(55-30(51-2)26(27)50)6-52-31-24(48)21(45)18(42)13(56-31)7-60-33-25(49)22(46)16(40)11(5-37)57-33/h9-33,35-37,39-50H,3-7H2,1-2H3,(H,34,38)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-/m1/s1 |
| InChIKey | InChI | 1.03 | ROKHVBHTOKKHED-VJVCVSGKSA-N |
