
 CHEMBL52369

 79 82  0  0  0  0  0  0  0  0999 V2000
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    4.4504    9.8433    0.2339 H   0  0  0  0  0
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    1.0814    8.3388    0.1316 H   0  0  0  0  0
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   -0.6881    9.9486    1.1531 H   0  0  0  0  0
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   -3.4768   10.9061   -2.9773 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL52369

>  <PubChem CID>
44297811

>  <Formula>
C31H38O8S2

>  <Molecular Weight>
602.757000

>  <IUPAC Name>
(5S)-2-[3-methoxy-4-(2-phenylsulfanylethoxy)-5-propylsulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)oxolane

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=CC=C2)OC)C3CCC(O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=CC=C2)OC)C3CC[C@H](O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H38O8S2/c1-6-16-41(32,33)29-20-22(19-28(36-4)31(29)38-14-15-40-23-10-8-7-9-11-23)25-13-12-24(39-25)21-17-26(34-2)30(37-5)27(18-21)35-3/h7-11,17-20,24-25H,6,12-16H2,1-5H3/t24-,25?/m0/s1

>  <InChI Key>
CUHVOXPURFBJHZ-SKCDSABHSA-N

