ON3

1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid

Created: 2015-03-31
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count2
Bond Count76
Aromatic Bond Count18
2D diagram of ON3
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Chemical Component Summary

Name1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid
SynonymsONO-3080573
Systematic Name (OpenEye OEToolkits)1-[4-[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propoxy]phenyl]cyclopropane-1-carboxylic acid
FormulaC31 H34 O7
Molecular Weight518.597
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2)C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O
SMILESCACTVS3.385COc1cc(cc(OC)c1C)[CH](O)[CH](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
SMILESOpenEye OEToolkits1.9.2Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
Canonical SMILESCACTVS3.385 COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
InChIInChI1.03 InChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1
InChIKeyInChI1.03 FVESDCZDESZGHA-URLMMPGGSA-N

Related Resource References

Resource NameReference
PubChem 91799238