
 CHEMBL3827410

 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3827410

>  <PubChem CID>
122636607

>  <Formula>
C29H34N2O5

>  <Molecular Weight>
490.600000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-6-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CNC(C)(C)CC3=CC4=C(C=C3)N=CC=C4)O)C5C(C5O2)C(=O)O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC4=C(C=C3)N=CC=C4)O)[C@H]5[C@@H]([C@H]5O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H34N2O5/c1-16-7-9-21(23-24-25(28(33)34)27(24)36-26(16)23)17(2)35-15-20(32)14-31-29(3,4)13-18-8-10-22-19(12-18)6-5-11-30-22/h5-12,17,20,24-25,27,31-32H,13-15H2,1-4H3,(H,33,34)/t17-,20-,24+,25+,27+/m1/s1

>  <InChI Key>
AUFHCQRDMDDYPT-HAGOEZSISA-N

