2OJ
Summary
| Name: | N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide |
| Formula: | C40 H50 Cl N3 O14 S |
| Formal charge: | 0 |
| Formula weight: | 864.355 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[3-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]-2-[(1-propan-2-ylpiperidin-4-yl)carbonylamino]phenoxy]propoxy]oxan-2-yl]methyl ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c4NC(=O)C3CCN(C(C)C)CC3)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | GNVQZTIXGHEXLF-NIURAOKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCOC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
