
 MLS003178907

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M  END

>  <Chemical Name>
MLS003178907

>  <PubChem CID>
51359242

>  <Formula>
C29H31ClN2O5S

>  <Molecular Weight>
555.086000

>  <IUPAC Name>
(3aS,5aR,6R,8aR,8bR)-6-(4-chlorophenyl)-2-cyclohexyl-7-(2-methylphenyl)sulfonyl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1S(=O)(=O)N2CC3C4C(CC(=O)C3C2C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6CCCCC6

>  <Isomeric SMILES>
CC1=CC=CC=C1S(=O)(=O)N2C[C@H]3[C@@H]4[C@H](CC(=O)[C@H]3[C@@H]2C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6CCCCC6

>  <InChI Std. ID>
InChI=1S/C29H31ClN2O5S/c1-17-7-5-6-10-24(17)38(36,37)31-16-22-25-21(28(34)32(29(25)35)20-8-3-2-4-9-20)15-23(33)26(22)27(31)18-11-13-19(30)14-12-18/h5-7,10-14,20-22,25-27H,2-4,8-9,15-16H2,1H3/t21-,22-,25-,26-,27-/m0/s1

>  <InChI Key>
AAFFNDJZZCYJIG-PBSZENBHSA-N

