KW2
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol |
| Formula: | C24 H34 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 414.538 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H34N2O4/c1-13-17-8-15(24(17,2)3)9-18(13)25-10-14-11-26(19-7-5-4-6-16(14)19)23-22(29)21(28)20(27)12-30-23/h4-7,11,13,15,17-18,20-23,25,27-29H,8-10,12H2,1-3H3/t13-,15+,17-,18-,20-,21+,22-,23-/m1/s1 |
| InChIKey | InChI | 1.06 | REWBXBSHPDNQFU-SSADRMGMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5ccccc35 |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH](O)[CH](O)[CH]4O)c5ccccc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCc3cn(c4c3cccc4)[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CC(C2(C)C)CC1NCc3cn(c4c3cccc4)C5C(C(C(CO5)O)O)O |
