
 CHEMBL543232

123130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL543232

>  <PubChem CID>
45262636

>  <Formula>
C47H64Cl2N6O4

>  <Molecular Weight>
847.967000

>  <IUPAC Name>
(1S,15R,18S,19R,20S)-18-hydroxy-N-[7-[[(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]heptyl]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)NCCCCCCCNC(=O)C6C(CCC7C6CC8C9=C(CCN8C7)C1=CC=CC=C1N9)O)O.Cl.Cl

>  <Isomeric SMILES>
C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)NCCCCCCCNC(=O)[C@H]6[C@H](CC[C@@H]7[C@@H]6C[C@H]8C9=C(CCN8C7)C1=CC=CC=C1N9)O)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C47H62N6O4.2ClH/c54-40-16-14-28-26-52-22-18-32-30-10-4-6-12-36(30)50-44(32)38(52)24-34(28)42(40)46(56)48-20-8-2-1-3-9-21-49-47(57)43-35-25-39-45-33(31-11-5-7-13-37(31)51-45)19-23-53(39)27-29(35)15-17-41(43)55;;/h4-7,10-13,28-29,34-35,38-43,50-51,54-55H,1-3,8-9,14-27H2,(H,48,56)(H,49,57);2*1H/t28-,29-,34-,35-,38-,39-,40-,41-,42+,43+;;/m0../s1

>  <InChI Key>
CJEMQNOWFJVFMI-NWJKDXGISA-N

