
 CHEMBL108406

 70 76  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL108406

>  <PubChem CID>
44337275

>  <Formula>
C30H31N3O6

>  <Molecular Weight>
529.593000

>  <IUPAC Name>
(E)-N-[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7a-methyl-7-oxo-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-nitrophenyl)prop-2-enamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC12C(=O)CCC3(C14CCN(C3CC5=C4C(=C(C=C5)O)O2)CC6CC6)NC(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@]12C(=O)CC[C@@]3(C14CCN(C3CC5=C4C(=C(C=C5)O)O2)CC6CC6)NC(=O)/C=C/C7=CC=C(C=C7)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C30H31N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-11,19,23,34H,2-3,12-17H2,1H3,(H,31,36)/b11-6+/t23?,28-,29?,30+/m0/s1

>  <InChI Key>
RIXFPTSTMBDFAF-JHMKZUJTSA-N

