
 CHEMBL2011461

121125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2011461

>  <PubChem CID>
70695722

>  <Formula>
C46H60N8O7

>  <Molecular Weight>
837.035000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C[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)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C46H60N8O7/c1-28(2)40-46(61)54(6)39(25-30-14-8-7-9-15-30)45(60)52(4)29(3)41(56)50-37(24-31-19-21-33(55)22-20-31)44(59)53(5)38(26-32-27-48-35-17-11-10-16-34(32)35)43(58)49-36(42(57)51-40)18-12-13-23-47/h7-11,14-17,19-22,27-29,36-40,48,55H,12-13,18,23-26,47H2,1-6H3,(H,49,58)(H,50,56)(H,51,57)/t29-,36-,37-,38+,39-,40-/m0/s1

>  <InChI Key>
ASOJAQMDOPVKDT-LVVOHLSDSA-N

