
 CHEMBL62779

 63 64  0  0  0  0  0  0  0  0999 V2000
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    4.6185    4.1980    2.6475 H   0  0  0  0  0
    3.9825    4.0730    5.0292 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL62779

>  <PubChem CID>
44303590

>  <Formula>
C23H32O6S2

>  <Molecular Weight>
468.623000

>  <IUPAC Name>
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCCC1=CC(=CC=C1)CC(C=CC2C(CC(=O)C2SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
COCCC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H32O6S2/c1-29-9-8-16-4-2-5-17(12-16)13-18(24)6-7-19-20(25)14-21(26)23(19)31-11-3-10-30-15-22(27)28/h2,4-7,12,18-20,23-25H,3,8-11,13-15H2,1H3,(H,27,28)/b7-6+/t18-,19+,20-,23-/m1/s1

>  <InChI Key>
HZJSPYQACNBFBE-PKELSGCASA-N

