Summary
| Name: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S,2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE |
| Formula: | C29 H40 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 560.702 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(cc1)CO)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2)C3)Cc4ccccc4 |
| InChI | InChI | 1.02b | InChI=1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1/f/h30H |
| InChIKey | InChI | 1.02b | VYBDPVQMILRSMK-OOSHRCTGDC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)[S](=O)(=O)c4ccc(CO)cc4 |
| SMILES | CACTVS | 3.341 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C[CH]3CCO[CH]3C2)[S](=O)(=O)c4ccc(CO)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)c4ccc(cc4)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3CCOC3C2)O)S(=O)(=O)c4ccc(cc4)CO |
