
 CHEMBL350596

111116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL350596

>  <PubChem CID>
44374622

>  <Formula>
C43H51N7O10

>  <Molecular Weight>
825.920000

>  <IUPAC Name>
N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,5R,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=O)NC1C(C(C(OC1NC(=O)CC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CO)O)O

>  <Isomeric SMILES>
CC(=O)NC1C(C(C(OC1NC(=O)C[C@H]2CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CO)O)O

>  <InChI Std. ID>
InChI=1S/C43H51N7O10/c1-24(52)46-37-39(56)38(55)34(23-51)60-43(37)50-36(54)20-27-19-35(53)48-33(18-28-21-44-31-15-9-8-14-30(28)31)42(59)49-32(17-26-12-6-3-7-13-26)41(58)47-29(22-45-40(27)57)16-25-10-4-2-5-11-25/h2-15,21,27,29,32-34,37-39,43-44,51,55-56H,16-20,22-23H2,1H3,(H,45,57)(H,46,52)(H,47,58)(H,48,53)(H,49,59)(H,50,54)/t27-,29-,32-,33+,34?,37?,38?,39?,43?/m1/s1

>  <InChI Key>
AZBUIEHDNPTGAM-STWJSEDVSA-N

