LAM
Summary
| Name: | 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE |
| Synonyms: | 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE |
| Formula: | C24 H35 N O17 S |
| Formal charge: | 0 |
| Formula weight: | 641.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 4-nitrophenyl beta-D-glucopyranosyl-(1->3)-3-thio-beta-D-glucopyranosyl-(1->3)hexopyranoside |
| OpenEye OEToolkits | 1.6.1 | (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | [O-][N+](=O)c4ccc(OC3OC(CO)C(O)C(OC2OC(CO)C(O)C(SC1OC(C(O)C(O)C1O)CO)C2O)C3O)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | VWNONHZCCMYIGR-VGNFVTAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O |
| SMILES | CACTVS | 3.385 | OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[CH]3O[CH](CO)[CH](O)[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O)C1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)SC4C(C(C(C(O4)CO)O)O)O)O)O |
