0MD

{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

Created: 2012-02-28
Last modified:  2012-03-27

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count4
Bond Count94
Aromatic Bond Count12
2D diagram of 0MD
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Chemical Component Summary

Name{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-[(1R,2S)-2-ethyl-1-oxidanyl-cyclohexyl]-2-oxidanylidene-ethanoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid
FormulaC35 H45 N O10
Molecular Weight639.732
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(C(=O)C1(O)CCCCC1CC)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
SMILESCACTVS3.370CC[CH]1CCCC[C]1(O)C(=O)C(=O)N2CCCC[CH]2C(=O)O[CH](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
SMILESOpenEye OEToolkits1.7.6CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
Canonical SMILESCACTVS3.370 CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c4cccc(OCC(O)=O)c4
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H]1CCCC[C@@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O)O
InChIInChI1.03 InChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27-,28+,35+/m0/s1
InChIKeyInChI1.03 JLRDMSUQFUWACS-RORDBKJESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2059034
PubChem 56962330
ChEMBL CHEMBL2059034