ZNE
Summary
| Name: | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,5S)-5-hydroxy-1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Formula: | C28 H41 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 471.695 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-(1,3-thiazol-2-yl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](CCC[C@H](O)c1sccn1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C |
| SMILES | CACTVS | 3.352 | C[CH](CCC[CH](O)c1sccn1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](CCCC(c1nccs1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CCCC(c1nccs1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H41NO3S/c1-18(6-4-8-25(31)27-29-14-15-33-27)23-11-12-24-20(7-5-13-28(23,24)3)9-10-21-16-22(30)17-26(32)19(21)2/h9-10,14-15,18,22-26,30-32H,2,4-8,11-13,16-17H2,1,3H3/b20-9+,21-10-/t18-,22-,23-,24+,25?,26+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | AZVJHDPZXYTKQV-LCRUICLWSA-N |
