
 CHEMBL555190

113122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL555190

>  <PubChem CID>
10350094

>  <Formula>
C45H58N6O4

>  <Molecular Weight>
746.997000

>  <IUPAC Name>
(1S,15R,18S,19R,20S)-18-hydroxy-N-[5-[[(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]pentyl]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)NCCCCCNC(=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)NCCCCCNC(=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/C45H58N6O4/c52-38-14-12-26-24-50-20-16-30-28-8-2-4-10-34(28)48-42(30)36(50)22-32(26)40(38)44(54)46-18-6-1-7-19-47-45(55)41-33-23-37-43-31(29-9-3-5-11-35(29)49-43)17-21-51(37)25-27(33)13-15-39(41)53/h2-5,8-11,26-27,32-33,36-41,48-49,52-53H,1,6-7,12-25H2,(H,46,54)(H,47,55)/t26-,27-,32-,33-,36-,37-,38-,39-,40+,41+/m0/s1

>  <InChI Key>
BHZYDNYEQNZRJY-FPGXKDDPSA-N

