
 CHEMBL3315351

 60 61  0  0  0  0  0  0  0  0999 V2000
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    6.2837    4.7736   -0.1773 H   0  0  0  0  0
    4.3839    3.6954   -1.6790 H   0  0  0  0  0
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    2.4427    5.7189   -0.4834 H   0  0  0  0  0
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    2.8343    2.8821    1.6093 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3315351

>  <PubChem CID>
13858192

>  <Formula>
C22H34O4

>  <Molecular Weight>
362.510000

>  <IUPAC Name>
(E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)OC(=O)C)C

>  <Isomeric SMILES>
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)OC(=O)C)C

>  <InChI Std. ID>
InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1

>  <InChI Key>
OMNJRQNCWHCCBZ-BULWIKRESA-N

