
 CHEMBL3827209

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

>  <Chemical Name>
CHEMBL3827209

>  <PubChem CID>
122636704

>  <Formula>
C27H35NO5S

>  <Molecular Weight>
485.639000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H35NO5S/c1-15-6-11-20(21-22-23(26(30)31)25(22)33-24(15)21)16(2)32-14-18(29)13-28-27(3,4)12-17-7-9-19(34-5)10-8-17/h6-11,16,18,22-23,25,28-29H,12-14H2,1-5H3,(H,30,31)/t16-,18-,22+,23+,25+/m1/s1

>  <InChI Key>
BKJYABGDJXCRTG-XFRQHDKRSA-N

