9ML

2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Created:2018-06-03
Last modified:  2019-02-27

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count66
Aromatic Bond Count18
2D diagram of 9ML

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Chemical Component Summary

Name2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Systematic Name (OpenEye OEToolkits)2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
FormulaC27 H31 N O3 S
Molecular Weight449.605
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
SMILESOpenEye OEToolkits2.0.6CCCCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILESCACTVS3.385 CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
InChIInChI1.03 InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1
InChIKeyInChI1.03 RINDEJMEOMKHPC-CLJLJLNGSA-N

Related Resource References

Resource NameReference
PubChem 137333944