
 BIM 23197

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

>  <Chemical Name>
BIM 23197

>  <PubChem CID>
9855144

>  <Formula>
C57H81N13O13S3

>  <Molecular Weight>
1252.533000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CCC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NS(=O)(=O)CCN6CCN(CC6)CCO)C(=O)NC(C(C)O)C(=O)N

>  <Isomeric SMILES>
CC[C@H]1C(=O)N[C@@H](CSSC[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=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)CCN6CCN(CC6)CCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C57H81N13O13S3/c1-3-41-51(75)65-48(57(81)67-49(35(2)72)50(59)74)34-85-84-33-47(66-55(79)46(30-36-11-5-4-6-12-36)68-86(82,83)28-26-70-23-21-69(22-24-70)25-27-71)56(80)63-44(29-37-16-18-39(73)19-17-37)53(77)64-45(31-38-32-60-42-14-8-7-13-40(38)42)54(78)62-43(52(76)61-41)15-9-10-20-58/h4-8,11-14,16-19,32,35,41,43-49,60,68,71-73H,3,9-10,15,20-31,33-34,58H2,1-2H3,(H2,59,74)(H,61,76)(H,62,78)(H,63,80)(H,64,77)(H,65,75)(H,66,79)(H,67,81)/t35-,41+,43+,44+,45-,46-,47+,48+,49+/m1/s1

>  <InChI Key>
ABXKTKZCYNKQOZ-RPPDHWCPSA-N

