
 BDBM84644

116120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84644

>  <PubChem CID>
57339804

>  <Formula>
C44H58N8O6

>  <Molecular Weight>
794.998000

>  <IUPAC Name>
3-(7-aminoheptyl)-12-(3-aminopropyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-15-(phenylmethoxymethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CCCN)COCC5=CC=CC=C5)CCCCCCCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CCCN)COCC5=CC=CC=C5)CCCCCCCN

>  <InChI Std. ID>
InChI=1S/C44H58N8O6/c45-23-13-3-1-2-10-21-35-41(54)52-39(29-58-28-31-17-8-5-9-18-31)44(57)49-36(22-14-24-46)40(53)51-38(26-32-27-47-34-20-12-11-19-33(32)34)43(56)50-37(42(55)48-35)25-30-15-6-4-7-16-30/h4-9,11-12,15-20,27,35-39,47H,1-3,10,13-14,21-26,28-29,45-46H2,(H,48,55)(H,49,57)(H,50,56)(H,51,53)(H,52,54)

>  <InChI Key>
JUKRARAXIDTJOU-UHFFFAOYSA-N

