
 CHEMBL410047

170175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL410047

>  <PubChem CID>
44388125

>  <Formula>
C62H79N13O14S2

>  <Molecular Weight>
1294.511000

>  <IUPAC Name>
(4R,7R,10S,13R,16S,19S,22S,25R,28S,31S)-31-amino-16-(4-aminobutyl)-28-(2-amino-2-oxoethyl)-10,22,25-tribenzyl-7,13-bis[(1R)-1-hydroxyethyl]-19-(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>
-1.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

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

>  <InChI Std. ID>
InChI=1S/C62H79N13O14S2/c1-34(76)51-60(86)72-46(28-38-20-10-5-11-21-38)59(85)75-52(35(2)77)61(87)73-49(62(88)89)33-91-90-32-41(64)53(79)68-48(30-50(65)78)58(84)70-44(26-36-16-6-3-7-17-36)55(81)69-45(27-37-18-8-4-9-19-37)56(82)71-47(29-39-31-66-42-23-13-12-22-40(39)42)57(83)67-43(54(80)74-51)24-14-15-25-63/h3-13,16-23,31,34-35,41,43-49,51-52,66,76-77H,14-15,24-30,32-33,63-64H2,1-2H3,(H2,65,78)(H,67,83)(H,68,79)(H,69,81)(H,70,84)(H,71,82)(H,72,86)(H,73,87)(H,74,80)(H,75,85)(H,88,89)/t34-,35-,41-,43+,44-,45+,46+,47+,48+,49+,51-,52-/m1/s1

>  <InChI Key>
AQDRYTXOCJPYQG-WJYXJFIFSA-N

