
 CHEMBL414446

147152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL414446

>  <PubChem CID>
44368117

>  <Formula>
C57H68IN9O10S2

>  <Molecular Weight>
1230.248000

>  <IUPAC Name>
(4R,7S,10R,13S,16S,19S,22R,25S)-25-amino-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-19-[(4-iodophenyl)methyl]-16-[(1R)-1-naphthalen-2-ylethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)I)CC3=CC=CC=C3)N)C(=O)O)CC4=CC=CC=C4)C(C)O)CCCCN)C5=CC6=CC=CC=C6C=C5

>  <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)N1)CC2=CC=C(C=C2)I)CC3=CC=CC=C3)N)C(=O)O)CC4=CC=CC=C4)[C@@H](C)O)CCCCN)C5=CC6=CC=CC=C6C=C5

>  <InChI Std. ID>
InChI=1S/C57H68IN9O10S2/c1-33(39-23-22-38-17-9-10-18-40(38)30-39)48-55(74)61-43(19-11-12-26-59)51(70)67-49(34(2)68)56(75)64-45(28-36-15-7-4-8-16-36)53(72)65-47(57(76)77)32-79-78-31-42(60)50(69)62-44(27-35-13-5-3-6-14-35)52(71)63-46(54(73)66-48)29-37-20-24-41(58)25-21-37/h3-10,13-18,20-25,30,33-34,42-49,68H,11-12,19,26-29,31-32,59-60H2,1-2H3,(H,61,74)(H,62,69)(H,63,71)(H,64,75)(H,65,72)(H,66,73)(H,67,70)(H,76,77)/t33-,34-,42-,43+,44-,45+,46+,47+,48+,49-/m1/s1

>  <InChI Key>
CAZXDBJBVRZERN-SLMGJGRXSA-N

