
 CHEMBL1161333

144149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1161333

>  <PubChem CID>
44368422

>  <Formula>
C54H65N11O12S2

>  <Molecular Weight>
1124.299000

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

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(NC(=O)N1C)O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)C(C)O

>  <Isomeric SMILES>
C[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](NC(=O)N1C)O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)[C@@H](C)O

>  <InChI Std. ID>
InChI=1S/C54H65N11O12S2/c1-30-45(67)62-44(31(2)66)51(73)60-41(25-34-19-11-6-12-20-34)49(71)61-43(52(74)75)29-79-78-28-37(55)46(68)57-39(23-32-15-7-4-8-16-32)47(69)58-40(24-33-17-9-5-10-18-33)48(70)59-42(50(72)63-53(76)64-54(77)65(30)3)26-35-27-56-38-22-14-13-21-36(35)38/h4-22,27,30-31,37,39-44,53,56,66,76H,23-26,28-29,55H2,1-3H3,(H,57,68)(H,58,69)(H,59,70)(H,60,73)(H,61,71)(H,62,67)(H,63,72)(H,64,77)(H,74,75)/t30-,31+,37+,39+,40-,41-,42+,43+,44-,53+/m0/s1

>  <InChI Key>
AMSSXMFYNJXXDJ-HYJAQHSDSA-N

