
 BDBM50136762

147152  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  71  -1
M  END

>  <Chemical Name>
BDBM50136762

>  <PubChem CID>
44368018

>  <Formula>
C55H67N12O11S2-

>  <Molecular Weight>
1136.334000

>  <IUPAC Name>
(7R,10S,13R,16S,19R,28R)-28-amino-13-(4-aminobutyl)-22-benzoyl-7,19-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-24-methyl-6,9,12,15,18,21,23,27-octaoxo-1,2-dithia-5,8,11,14,17,20,22,24,26-nonazacyclononacosan-25-olate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NCCSSCC(C(=O)NC(N(C(=O)N(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)C(=O)C5=CC=CC=C5)C)[O-])N)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](C(=O)NCCSSC[C@@H](C(=O)NC(N(C(=O)N(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)C(=O)C5=CC=CC=C5)C)[O-])N)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C55H67N12O11S2/c1-33(68)45-51(74)62-42(28-34-16-6-3-7-17-34)47(70)58-26-27-79-80-32-39(57)46(69)65-53(76)66(2)55(78)67(52(75)36-20-10-5-11-21-36)54(77)63-43(29-35-18-8-4-9-19-35)49(72)61-44(30-37-31-59-40-23-13-12-22-38(37)40)50(73)60-41(48(71)64-45)24-14-15-25-56/h3-13,16-23,31,33,39,41-45,53,59,68H,14-15,24-30,32,56-57H2,1-2H3,(H,58,70)(H,60,73)(H,61,72)(H,62,74)(H,63,77)(H,64,71)(H,65,69)/q-1/t33-,39+,41-,42-,43-,44+,45+,53?/m1/s1

>  <InChI Key>
BOBPCRWLCOIPEO-LMLVUDSVSA-N

