
 CHEMBL341706

 70 71  0  0  0  0  0  0  0  0999 V2000
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    7.6977   -3.8647   -1.2090 H   0  0  0  0  0
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    9.4517   -2.5993   -3.3572 H   0  0  0  0  0
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    7.6772    1.6409    0.6362 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL341706

>  <PubChem CID>
15031383

>  <Formula>
C27H38O5

>  <Molecular Weight>
442.596000

>  <IUPAC Name>
(5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C#CCCCO)O

>  <Isomeric SMILES>
CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)/C[C@]2(C[C@H]1O)C#CCCCO)O

>  <InChI Std. ID>
InChI=1S/C27H38O5/c1-3-4-10-20(2)24(29)14-13-22-23-17-21(11-6-7-12-26(31)32)18-27(23,19-25(22)30)15-8-5-9-16-28/h11,13-14,20,22-25,28-30H,5-7,9-10,12,16-19H2,1-2H3,(H,31,32)/b14-13+,21-11-/t20?,22-,23-,24-,25-,27+/m1/s1

>  <InChI Key>
DDJUPWQVZDKUSB-HUZMGSJASA-N

