
 CHEMBL1163475

117121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1163475

>  <PubChem CID>
12111224

>  <Formula>
C45H54N8O8S2

>  <Molecular Weight>
899.095000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=CC=C2)CC3=CC4=CC=CC=C4C=C3)CCCCN)CC5=CC=C(C=C5)O)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CC4=CC=CC=C4C=C3)CCCCN)CC5=CC=C(C=C5)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C45H54N8O8S2/c1-27(54)48-39-26-63-62-25-38(40(47)56)53-44(60)36(23-29-15-18-33(55)19-16-29)50-41(57)34(13-7-8-20-46)49-42(58)37(24-30-14-17-31-11-5-6-12-32(31)21-30)51-43(59)35(52-45(39)61)22-28-9-3-2-4-10-28/h2-6,9-12,14-19,21,34-39,55H,7-8,13,20,22-26,46H2,1H3,(H2,47,56)(H,48,54)(H,49,58)(H,50,57)(H,51,59)(H,52,61)(H,53,60)/t34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
HDWATWPWJNTOQQ-BGBFCPIGSA-N

