
 BDBM82456

121125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82456

>  <PubChem CID>
57339667

>  <Formula>
C45H57N9O8S2

>  <Molecular Weight>
916.126000

>  <IUPAC Name>
(6S,9S,12R,15S)-9-(4-aminobutyl)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1,2-dithia-4,7,10,13,16-pentazacyclononadecane-3-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C1C(=O)NC(SSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NC(SSCCC(=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)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C45H57N9O8S2/c1-26(2)38-43(61)54-45(44(62)51-34(39(47)57)22-27-10-4-3-5-11-27)64-63-21-19-37(56)49-35(23-28-15-17-30(55)18-16-28)41(59)52-36(24-29-25-48-32-13-7-6-12-31(29)32)42(60)50-33(40(58)53-38)14-8-9-20-46/h3-7,10-13,15-18,25-26,33-36,38,45,48,55H,8-9,14,19-24,46H2,1-2H3,(H2,47,57)(H,49,56)(H,50,60)(H,51,62)(H,52,59)(H,53,58)(H,54,61)/t33-,34-,35-,36+,38-,45?/m0/s1

>  <InChI Key>
XFRLQUSWDUGLDK-DJWPHTHZSA-N

