
 CHEMBL60613

 59 62  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL60613

>  <PubChem CID>
44304351

>  <Formula>
C25H29NO4

>  <Molecular Weight>
407.510000

>  <IUPAC Name>
(5E)-5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-naphthalen-2-ylmethoxyiminomethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC(=CCCCC(=O)O)CC2C(C1O)C=NOCC3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1[C@@H]2C/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]([C@@H]1O)/C=N/OCC3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C25H29NO4/c27-24-14-21-11-17(5-1-4-8-25(28)29)13-22(21)23(24)15-26-30-16-18-9-10-19-6-2-3-7-20(19)12-18/h2-3,5-7,9-10,12,15,21-24,27H,1,4,8,11,13-14,16H2,(H,28,29)/b17-5+,26-15+/t21-,22-,23+,24+/m0/s1

>  <InChI Key>
BFCYVJPDWNFBQD-WCUUICJYSA-N

