7ET

3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Created:	2016-10-14
Last modified:	2017-01-18

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1 entries where 7ET is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	3
Bond Count	77
Aromatic Bond Count	18

2D diagram of 7ET

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Chemical Component Summary
Name	3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)	(3-fluorophenyl) (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula	C₃₁ H₃₂ F N O₆ S
Molecular Weight	565.652
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5OC4CC5S(=O)(Oc6cc(ccc6)F)=O
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
InChI	InChI	1.03	InChI=1S/C31H32FNO6S/c32-23-5-4-6-26(19-23)39-40(35,36)28-20-27-29(21-7-11-24(34)12-8-21)30(31(28)38-27)22-9-13-25(14-10-22)37-18-17-33-15-2-1-3-16-33/h4-14,19,27-28,31,34H,1-3,15-18,20H2/t27-,28+,31+/m0/s1
InChIKey	InChI	1.03	CDPBUZINJDWTIR-WTNLLYQRSA-N

Related Resource References

Resource Name	Reference
PubChem	123133770

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