
 CHEMBL306702

101104  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL306702

>  <PubChem CID>
44311888

>  <Formula>
C36H48N8O8S

>  <Molecular Weight>
752.888000

>  <IUPAC Name>
(3S,6R,9S,12R,15S,18R)-18-amino-9-(4-aminobutyl)-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carboxylic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)N)C(=O)O)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](CSC[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=CC=C4)N)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C36H48N8O8S/c1-20(45)30-35(50)43-29(36(51)52)19-53-18-24(38)31(46)41-27(15-21-9-3-2-4-10-21)33(48)42-28(16-22-17-39-25-12-6-5-11-23(22)25)34(49)40-26(32(47)44-30)13-7-8-14-37/h2-6,9-12,17,20,24,26-30,39,45H,7-8,13-16,18-19,37-38H2,1H3,(H,40,49)(H,41,46)(H,42,48)(H,43,50)(H,44,47)(H,51,52)/t20-,24+,26+,27+,28-,29-,30-/m1/s1

>  <InChI Key>
UVIRGNNFCYBSOY-AVTGEJSLSA-N

