
 CHEMBL554019

128137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL554019

>  <PubChem CID>
10056237

>  <Formula>
C50H68N6O4

>  <Molecular Weight>
817.132000

>  <IUPAC Name>
(1S,15R,18S,19R,20S)-18-hydroxy-N-[10-[[(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]decyl]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C50H68N6O4/c57-43-19-17-31-29-55-25-21-35-33-13-7-9-15-39(33)53-47(35)41(55)27-37(31)45(43)49(59)51-23-11-5-3-1-2-4-6-12-24-52-50(60)46-38-28-42-48-36(34-14-8-10-16-40(34)54-48)22-26-56(42)30-32(38)18-20-44(46)58/h7-10,13-16,31-32,37-38,41-46,53-54,57-58H,1-6,11-12,17-30H2,(H,51,59)(H,52,60)/t31-,32-,37-,38-,41-,42-,43-,44-,45+,46+/m0/s1

>  <InChI Key>
ATDRGNLOJPZRDO-PMRKYLCGSA-N

