A1BHV
Summary
| Name: | (3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C32 H44 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 616.765 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{S},2~{S},5~{S},7~{R},10~{R})-2-methyl-3,11-dioxatricyclo[5.3.1.0^{1,5}]undecan-10-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2 |
| InChI | InChI | 1.06 | InChI=1S/C32H44N2O8S/c1-21(2)18-34(43(37,38)27-13-10-25(39-4)11-14-27)19-29(35)28(16-23-8-6-5-7-9-23)33-31(36)41-30-15-12-26-17-24-20-40-22(3)32(24,30)42-26/h5-11,13-14,21-22,24,26,28-30,35H,12,15-20H2,1-4H3,(H,33,36)/t22-,24-,26+,28-,29+,30+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | SQDWXBFUFOFEOW-WWCZDGDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CC[C@@H]4C[C@H]5CO[C@@H](C)[C@]35O4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CC[CH]4C[CH]5CO[CH](C)[C]35O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1[C@@]23[C@@H](CC[C@@H](O2)C[C@H]3CO1)OC(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C23C(CCC(O2)CC3CO1)OC(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O |
