
 CHEMBL94694

 58 60  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  27  -1
M  END

>  <Chemical Name>
CHEMBL94694

>  <PubChem CID>
91931470

>  <Formula>
C24H29O5-

>  <Molecular Weight>
397.491000

>  <IUPAC Name>
4-[(1R,2R,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O

>  <Isomeric SMILES>
CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](CC2[C@@H]1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/p-1/b13-12+/t15?,17-,19+,20+,21?,23-/m0/s1

>  <InChI Key>
CTPOHARTNNSRSR-ZVZUMIMDSA-M

