7K6

7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid

Created:	2016-11-03
Last modified:	2017-01-18

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1 entries where 7K6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	3
Bond Count	76
Aromatic Bond Count	18

2D diagram of 7K6

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Chemical Component Summary
Name	7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
Systematic Name (OpenEye OEToolkits)	7-[4-[(1~{S},4~{S},6~{R})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]heptanoic acid
Formula	C₃₁ H₃₁ Br O₈ S
Molecular Weight	643.542
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=2(C4CC(S(=O)(=O)Oc1ccc(cc1)Br)C(C=2c3ccc(cc3)OCCCCCCC(O)=O)O4)c5ccc(cc5)O
SMILES	CACTVS	3.385	OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C31H31BrO8S/c32-22-10-16-25(17-11-22)40-41(36,37)27-19-26-29(20-6-12-23(33)13-7-20)30(31(27)39-26)21-8-14-24(15-9-21)38-18-4-2-1-3-5-28(34)35/h6-17,26-27,31,33H,1-5,18-19H2,(H,34,35)/t26-,27+,31+/m0/s1
InChIKey	InChI	1.03	LOWYNLSOJMLTPE-SWFBWHSRSA-N

Related Resource References

Resource Name	Reference
PubChem	123133784

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