G72
Summary
| Name: | (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol |
| Synonyms: | 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol Gemini-0072 |
| Formula: | C31 H44 F6 O4 |
| Formal charge: | 0 |
| Formula weight: | 594.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3R,7E,17beta)-17-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol |
| OpenEye OEToolkits | 1.7.0 | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3 |
| SMILES | CACTVS | 3.370 | CC(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25+,26-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | RAYDHJNMFBHXHA-KPUKIUDSSA-N |
