
 CHEMBL436962

167172  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436962

>  <PubChem CID>
44388022

>  <Formula>
C61H78N12O14S2

>  <Molecular Weight>
1267.485000

>  <IUPAC Name>
(4R,7S,10R,13S,16R,19S,22S,25S,28R,31S)-31-amino-19-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[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)CC5=CC=CC=C5)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C61H78N12O14S2/c1-34(75)50-59(84)69-46(28-38-20-10-5-11-21-38)57(82)73-51(35(2)76)60(85)70-48(31-74)58(83)71-49(61(86)87)33-89-88-32-41(63)52(77)66-44(26-36-16-6-3-7-17-36)54(79)67-45(27-37-18-8-4-9-19-37)55(80)68-47(29-39-30-64-42-23-13-12-22-40(39)42)56(81)65-43(53(78)72-50)24-14-15-25-62/h3-13,16-23,30,34-35,41,43-51,64,74-76H,14-15,24-29,31-33,62-63H2,1-2H3,(H,65,81)(H,66,77)(H,67,79)(H,68,80)(H,69,84)(H,70,85)(H,71,83)(H,72,78)(H,73,82)(H,86,87)/t34-,35-,41-,43+,44-,45+,46+,47+,48+,49+,50-,51-/m1/s1

>  <InChI Key>
CGHVCXMPDMMIFL-JFJBRMBESA-N

