
 CHEMBL316523

 91 95  0  0  0  0  0  0  0  0999 V2000
    8.0657   -0.3747   -3.4930 C   0  0  0  0  0
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    2.7968    3.9581   -3.1412 C   0  0  0  0  0
    6.1234    3.7477   -0.2184 N   0  0  0  0  0
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    5.3503    3.5190    0.3934 H   0  0  0  0  0
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   12.6593   10.6010   -3.1306 H   0  0  0  0  0
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   10.8298    5.0130   -2.9957 H   0  0  0  0  0
    9.9213    3.9046   -2.0431 H   0  0  0  0  0
   13.1217    5.8998   -2.0681 H   0  0  0  0  0
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   12.5812    6.2037    3.2262 H   0  0  0  0  0
   11.2578    6.8996    1.3310 H   0  0  0  0  0
   13.5049    4.1819    6.1240 H   0  0  0  0  0
   12.6367    5.6086    5.5484 H   0  0  0  0  0
   13.9940    4.9041    4.5858 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL316523

>  <PubChem CID>
15411009

>  <Formula>
C37H41NO12

>  <Molecular Weight>
691.730000

>  <IUPAC Name>
ethyl 2-[[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]furan-2-yl]oxycarbonylamino]-4-methylpentanoate

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCOC(=O)C(CC(C)C)NC(=O)OC1(C(=C(C(=O)O1)C2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CCOC(=O)C(CC(C)C)NC(=O)OC1(C(=C(C(=O)O1)C2=CC3=C(C=C2)OCO3)CC4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C37H41NO12/c1-8-46-34(39)27(15-21(2)3)38-36(41)50-37(24-10-12-25(42-4)13-11-24)26(16-22-17-30(43-5)33(45-7)31(18-22)44-6)32(35(40)49-37)23-9-14-28-29(19-23)48-20-47-28/h9-14,17-19,21,27H,8,15-16,20H2,1-7H3,(H,38,41)

>  <InChI Key>
AGWINCPCXUTIHM-UHFFFAOYSA-N

