
 CHEMBL3828187

 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3828187

>  <PubChem CID>
122636679

>  <Formula>
C27H34ClNO6

>  <Molecular Weight>
504.020000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CNC(C)(C)CC3=C(C=C(C=C3)OC)Cl)O)C4C(C4O2)C(=O)O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)[C@@H](C)OC[C@@H](CNC(C)(C)CC3=C(C=C(C=C3)OC)Cl)O)[C@H]4[C@@H]([C@H]4O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H34ClNO6/c1-14-6-9-19(21-22-23(26(31)32)25(22)35-24(14)21)15(2)34-13-17(30)12-29-27(3,4)11-16-7-8-18(33-5)10-20(16)28/h6-10,15,17,22-23,25,29-30H,11-13H2,1-5H3,(H,31,32)/t15-,17-,22+,23+,25+/m1/s1

>  <InChI Key>
AJYPYZIFYPVAAG-WUFDQLBWSA-N

