VTJ
Summary
| Name: | compound |
| Formula: | C29 H30 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 486.625 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H30N2O3S/c1-35(33,34)26-12-6-11-25-27(26)23-10-5-7-21-14-13-20(17-24(21)28(23)30-25)18-31-16-15-29(32,19-31)22-8-3-2-4-9-22/h2-4,6,8-9,11-14,17,30,32H,5,7,10,15-16,18-19H2,1H3/t29-/m1/s1 |
| InChIKey | InChI | 1.06 | DQCBLCPTXXGKPW-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C@@](O)(C5)c6ccccc6)cc34)c12 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1cccc2[nH]c3c(CCCc4ccc(CN5CC[C](O)(C5)c6ccccc6)cc34)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4CCC3)CN5CC[C@@](C5)(c6ccccc6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cccc2c1c3c([nH]2)-c4cc(ccc4CCC3)CN5CCC(C5)(c6ccccc6)O |
