
 BIM 23268

143148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BIM 23268

>  <PubChem CID>
44270284

>  <Formula>
C54H67N11O9S2

>  <Molecular Weight>
1078.318000

>  <IUPAC Name>
(4S,7S,10R,13S,16S,19S,22R,25S)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-(1-hydroxyethyl)-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(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)N)C(=O)N)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
CC([C@@H]1C(=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)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)N)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C54H67N11O9S2/c1-32(66)46-54(74)63-43(27-35-19-9-4-10-20-35)52(72)64-45(47(57)67)31-76-75-30-38(56)48(68)60-41(25-33-15-5-2-6-16-33)50(70)61-42(26-34-17-7-3-8-18-34)51(71)62-44(28-36-29-58-39-22-12-11-21-37(36)39)53(73)59-40(49(69)65-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,58,66H,13-14,23-28,30-31,55-56H2,1H3,(H2,57,67)(H,59,73)(H,60,68)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,69)/t32?,38-,40+,41-,42+,43+,44+,45-,46-/m1/s1

>  <InChI Key>
JNMPZUZCPFIJGJ-MRZQVYDSSA-N

