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C5D : Summary
Code
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C5D
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One-letter code
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X
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Molecule name
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(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
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Systematic names
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Formula
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C24 H32 F6 O3
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Formal charge
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0
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Molecular weight
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482.499 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C=C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F |
SMILES
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CACTVS |
3.341 |
CC1(C)[CH](CC[C]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O)C[CH](O)C2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(C(CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC=C2CC(CC(C2)O)O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H](O)C2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O)C |
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IUPAC InChI | InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1 |
IUPAC InChI key | PCHUQQNKOFNVDU-OSXMSNBXSA-N |
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wwPDB Information |
Atom count
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65 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-07-14
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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