
 MLS001362111

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M  END

>  <Chemical Name>
MLS001362111

>  <PubChem CID>
53312927

>  <Formula>
C28H37F3N2O6S

>  <Molecular Weight>
586.667000

>  <IUPAC Name>
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCSC1=CC=C(C=C1)C2C3C(C(=O)N(C3=O)CC)C4(N2CCCC4)C(=O)OC.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CCCCCCSC1=CC=C(C=C1)[C@@H]2[C@H]3[C@H](C(=O)N(C3=O)CC)[C@]4(N2CCCC4)C(=O)OC.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C26H36N2O4S.C2HF3O2/c1-4-6-7-10-17-33-19-13-11-18(12-14-19)22-20-21(24(30)27(5-2)23(20)29)26(25(31)32-3)15-8-9-16-28(22)26;3-2(4,5)1(6)7/h11-14,20-22H,4-10,15-17H2,1-3H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1

>  <InChI Key>
AAJBGBSJHNWVDG-CPNWZACFSA-N

