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Summary

Name:2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:C27 H29 N O3 S
Formal charge:0
Molecular weight:447.589 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1
InChIKeyInChI1.03SQNBJZZENOHHKX-CLJLJLNGSA-N
SMILES_CANONICALCACTVS3.385OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@H]4C[C@H]4c5ccccn5
SMILESCACTVS3.385OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccnc(c1)[C@@H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
SMILESOpenEye OEToolkits2.0.6c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO