E3R
Summary
| Name: | 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile |
| Formula: | C25 H37 N O3 |
| Formal charge: | 0 |
| Formula weight: | 399.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-6,6-dimethyl-1-oxidanyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | FTYAKKNPQHUECV-MISYRCLQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CCCCCC#N)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1 |
| SMILES | CACTVS | 3.385 | CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C |
