(7E)-(1R,3R)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol

Base Information

• Chemical Name: (7E)-(1R,3R)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol
• CAS No.: 156208-06-9
• Molecular Formula: C26H32 F6 O3
• Molecular Weight: 506.53354
• DSSTox Substance ID: DTXSID101098560
• Nikkaji Number: J913.157D,J999.932I
• Metabolomics Workbench ID: 36087
• Mol file: 156208-06-9.mol

Synonyms:(7E)-(1R,3R)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol;156208-06-9;1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norvitamin D3 / 1alpha,25-dihydroxy-26,26,26,27,27,27-hexafluoro-16,17,23,23,24,24-hexadehydro-19-norcholecalciferol;LMST03020545;NMTKDFODVOFVPG-WGNVYDHVSA-N;DTXSID101098560;ro-25-6760;Ro-256760;(1R,3R)-5-[(2E)-2-[(3aS,7aS)-3,3a,5,6,7,7a-Hexahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)-3-hexyn-1-yl]-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol;26,26,26,27,27,27-Hexafluoro-19,28-dinor-9,10-secoergosta-5,7,16-trien-23-yne-1alpha,3beta,25-triol

Chemical Property of (7E)-(1R,3R)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol

Chemical Property:

• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 506.22556385
• Heavy Atom Count: 35
• Complexity: 935

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
• Isomeric SMILES: C[C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C