UMG
Summary
| Name: | METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE |
| Synonyms: | METHYLUMBELLIFERYL CHITOTRIOSE |
| Formula: | C34 H47 N3 O18 |
| Formal charge: | 0 |
| Formula weight: | 785.746 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxo-chromen-7-yl)oxy-oxan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5Oc4c(ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C(O)C2NC(=O)C)CO)C(O)C3NC(=O)C)CO)c4)C(=C5)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](NC(C)=O)[CH](O[CH]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CC(=O)Oc2c1ccc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | BNYGKUQXGBVTRE-ITRNKESMSA-N |
