
 CHEMBL2370513

113117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370513

>  <PubChem CID>
73354570

>  <Formula>
C42H54N8O9

>  <Molecular Weight>
814.941000

>  <IUPAC Name>
(3R,15S,21S)-9-[hydroxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC(=C(C=C5)OC)CC=C(C)C)O

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NCC(=O)NC(C(=O)NCC(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC(=C(C=C5)OC)CC=C(C)C)O

>  <InChI Std. ID>
InChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31+,36+,37?,38?/m1/s1

>  <InChI Key>
AKYTXQMNKDSGBV-MTLCXYRFSA-N

