
 SCHEMBL3783873

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M  END

>  <Chemical Name>
SCHEMBL3783873

>  <PubChem CID>
68785185

>  <Formula>
C22H30O6

>  <Molecular Weight>
390.476000

>  <IUPAC Name>
3-[(2S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]propanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC2CC(C(C2C1)C=CC(COC3=CC=CC=C3)O)O)CCC(=O)O

>  <Isomeric SMILES>
C1C[C@H](O[C@H]2C[C@H]([C@@H]([C@H]2C1)/C=C/[C@H](COC3=CC=CC=C3)O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-8-4-7-17(10-12-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17+,18-,19-,20-,21+/m1/s1

>  <InChI Key>
CYLHGVYASRLHMY-NGVALPOPSA-N

