
 CHEMBL3215392

123128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3215392

>  <PubChem CID>
90664127

>  <Formula>
C46H56N8O13

>  <Molecular Weight>
928.997000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C46H56N8O13/c1-22(2)37(45(65)51-32(41(48)61)16-24-19-49-30-9-5-3-7-27(24)30)54-44(64)34(17-25-20-50-31-10-6-4-8-28(25)31)53-43(63)33(52-42(62)29(47)18-36(56)57)15-23-11-13-26(14-12-23)66-46-40(60)39(59)38(58)35(21-55)67-46/h3-14,19-20,22,29,32-35,37-40,46,49-50,55,58-60H,15-18,21,47H2,1-2H3,(H2,48,61)(H,51,65)(H,52,62)(H,53,63)(H,54,64)(H,56,57)/t29-,32-,33-,34-,35+,37-,38+,39-,40+,46+/m0/s1

>  <InChI Key>
HDYJMAWGJFSVNH-ZUMYJGPJSA-N

