
 CHEMBL62888

 57 58  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL62888

>  <PubChem CID>
44304052

>  <Formula>
C21H28O6S2

>  <Molecular Weight>
440.569000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC(C=CC2C(CC(=O)C2SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
COC1=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/C21H28O6S2/c1-27-16-5-2-4-14(11-16)10-15(22)6-7-17-18(23)12-19(24)21(17)29-9-3-8-28-13-20(25)26/h2,4-7,11,15,17-18,21-23H,3,8-10,12-13H2,1H3,(H,25,26)/b7-6+/t15-,17+,18-,21-/m1/s1

>  <InChI Key>
FVUMVRZMKJTVOG-SXHXOKGWSA-N

