KGQ
Summary
| Name: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE |
| Formula: | C33 H49 N2 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 728.787 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonate |
| OpenEye OEToolkits | 1.5.0 | [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[3,2-d]furan-3-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC |
| SMILES | CACTVS | 3.341 | CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCC |
| InChI | InChI | 1.03 | InChI=1S/C33H49N2O12PS/c1-6-45-48(38,46-7-2)22-44-26-10-8-24(9-11-26)18-29(34-33(37)47-31-21-43-32-28(31)16-17-42-32)30(36)20-35(19-23(3)4)49(39,40)27-14-12-25(41-5)13-15-27/h8-15,23,28-32,36H,6-7,16-22H2,1-5H3,(H,34,37)/t28-,29-,30+,31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | FCLYPCIMVVLLRN-FXSYQQGGSA-N |
