
 CHEMBL3827898

 72 76  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3827898

>  <PubChem CID>
122636716

>  <Formula>
C28H35NO7S

>  <Molecular Weight>
529.648000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CNC(C)(C)CC3=CC4=C(C=C3)S(=O)(=O)CC4)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)S(=O)(=O)CC4)O)[C@H]5[C@@H]([C@H]5O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H35NO7S/c1-15-5-7-20(22-23-24(27(31)32)26(23)36-25(15)22)16(2)35-14-19(30)13-29-28(3,4)12-17-6-8-21-18(11-17)9-10-37(21,33)34/h5-8,11,16,19,23-24,26,29-30H,9-10,12-14H2,1-4H3,(H,31,32)/t16-,19-,23+,24+,26+/m1/s1

>  <InChI Key>
DEPPRTSRAWNRFY-CHHKLKOWSA-N

