H97

(1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol

Created:	2010-07-22
Last modified:	2020-06-05

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2 entries where H97 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	6
Bond Count	87
Aromatic Bond Count	0

2D diagram of H97

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Chemical Component Summary
Name	(1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol
Synonyms	1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol (Gemini--0097)
Systematic Name (OpenEye OEToolkits)	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6R)-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
Formula	C₃₁ H₄₄ F₆ O₄
Molecular Weight	594.669
Type	NON-POLYMER

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	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	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
Canonical SMILES	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
Canonical SMILES	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
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-/m1/s1
InChIKey	InChI	1.03	RAYDHJNMFBHXHA-DUSBBPLISA-N

Related Resource References

Resource Name	Reference
PubChem	11192655
ChEMBL	CHEMBL1738811

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.