
 BDBM82454

115119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82454

>  <PubChem CID>
57339666

>  <Formula>
C44H56N8O7

>  <Molecular Weight>
808.981000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

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

>  <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@H](C)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C44H56N8O7/c1-27-39(54)48-35(23-29-15-7-5-8-16-29)41(56)49-36(25-31-26-46-33-20-12-11-19-32(31)33)42(57)47-34(21-13-14-22-45)40(55)50-38(28(2)53)44(59)52(4)37(43(58)51(27)3)24-30-17-9-6-10-18-30/h5-12,15-20,26-28,34-38,46,53H,13-14,21-25,45H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,55)/t27-,28+,34+,35-,36-,37-,38-/m1/s1

>  <InChI Key>
KOGIHOUQSBXWAB-JMZSSCIBSA-N

