
 BIM-23027

112116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BIM-23027

>  <PubChem CID>
9940596

>  <Formula>
C43H54N8O7

>  <Molecular Weight>
794.954000

>  <IUPAC Name>
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-ethyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,18-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C)C)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C)C)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C43H54N8O7/c1-4-32-39(54)50-37(23-27-12-6-5-7-13-27)43(58)51(3)26(2)38(53)48-35(22-28-17-19-30(52)20-18-28)41(56)49-36(24-29-25-45-33-15-9-8-14-31(29)33)42(57)47-34(40(55)46-32)16-10-11-21-44/h5-9,12-15,17-20,25-26,32,34-37,45,52H,4,10-11,16,21-24,44H2,1-3H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,50,54)/t26-,32-,34-,35-,36+,37-/m0/s1

>  <InChI Key>
SKOFEUKLEYXDDV-GXTZDVISSA-N

