
 CHEMBL198375

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M  END

>  <Chemical Name>
CHEMBL198375

>  <PubChem CID>
11583548

>  <Formula>
C26H28BrNO2

>  <Molecular Weight>
466.419000

>  <IUPAC Name>
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-bromophenyl)pyridin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)Br)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)Br)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C26H28BrNO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(29)30-16)12-11-21-10-9-19(15-28-21)17-6-4-7-20(27)13-17/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1

>  <InChI Key>
BRSVGVIWEHXIAL-HLBWOJLBSA-N

