YWM
Summary
| Name: | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
| Formula: | C34 H51 N2 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 742.814 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-[4-(diethoxyphosphorylmethoxy)phenyl]-4-[2-methylpropyl-[4-[(1~{S})-1-oxidanylethyl]phenyl]sulfonyl-amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 |
| InChI | InChI | 1.03 | InChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29-,30-,31+,32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | STYGPCKGGKFCCM-NRCXORKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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(cc4)[C@H](C)O)cc1)OCC |
| SMILES | CACTVS | 3.385 | 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(cc4)[CH](C)O)cc1)OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@H](C)O)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3CCO4)OCC |
