A1JGL
Summary
| Name: | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-methylphenyl)carbamate |
| Formula: | C30 H40 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 524.715 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-methylphenyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H40N2O4S/c1-20-7-11-24(12-8-20)31-27(33)36-19-30-18-32(17-23(30)15-22-16-26(30)29(22,5)6)37(34,35)25-13-9-21(10-14-25)28(2,3)4/h7-14,22-23,26H,15-19H2,1-6H3,(H,31,33)/t22-,23+,26+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | WZIVXKXJEWHYHH-RCLWPAGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(NC(=O)OC[C]23CN(C[CH]2C[CH]4C[CH]3C4(C)C)[S](=O)(=O)c5ccc(cc5)C(C)(C)C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)NC(=O)OC[C@]23CN(C[C@H]2C[C@H]4C[C@@H]3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)NC(=O)OCC23CN(CC2CC4CC3C4(C)C)S(=O)(=O)c5ccc(cc5)C(C)(C)C |
