
 CHEMBL418757

118125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL418757

>  <PubChem CID>
44278580

>  <Formula>
C51H52FN7O7

>  <Molecular Weight>
894.017000

>  <IUPAC Name>
(3S,6R,9S,12R,15S,18S)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)F)CC4=CNC5=CC=CC=C54)CC6=CC7=CC=CC=C7C=C6)CC8=CC=CC=C8)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)F)CC4=CNC5=CC=CC=C54)CC6=CC7=CC=CC=C7C=C6)CC8=CC=CC=C8)O

>  <InChI Std. ID>
InChI=1S/C51H52FN7O7/c1-30(60)45-50(65)57-43(26-31-10-3-2-4-11-31)51(66)59-23-9-16-44(59)49(64)56-41(27-33-17-20-34-12-5-6-13-35(34)24-33)46(61)55-42(28-36-29-53-39-15-8-7-14-38(36)39)47(62)54-40(48(63)58-45)25-32-18-21-37(52)22-19-32/h2-8,10-15,17-22,24,29-30,40-45,53,60H,9,16,23,25-28H2,1H3,(H,54,62)(H,55,61)(H,56,64)(H,57,65)(H,58,63)/t30-,40+,41+,42-,43+,44+,45-/m1/s1

>  <InChI Key>
ABXDOBDGLYDVQT-NBGFENBTSA-N

