
 CHEMBL3215393

189197  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3215393

>  <PubChem CID>
90664128

>  <Formula>
C72H87N13O17

>  <Molecular Weight>
1406.562000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)NC(=O)C(CC8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)N

>  <InChI Std. ID>
InChI=1S/C72H87N13O17/c1-37(2)60(71(100)84-55(30-41-34-77-50-15-7-4-12-46(41)50)68(97)82-54(29-40-33-76-49-14-6-3-11-45(40)49)67(96)79-52(64(75)93)17-9-10-26-73)85-70(99)56(31-42-35-78-51-16-8-5-13-47(42)51)83-66(95)53(28-39-18-22-43(87)23-19-39)81-69(98)57(32-59(88)89)80-65(94)48(74)27-38-20-24-44(25-21-38)101-72-63(92)62(91)61(90)58(36-86)102-72/h3-8,11-16,18-25,33-35,37,48,52-58,60-63,72,76-78,86-87,90-92H,9-10,17,26-32,36,73-74H2,1-2H3,(H2,75,93)(H,79,96)(H,80,94)(H,81,98)(H,82,97)(H,83,95)(H,84,100)(H,85,99)(H,88,89)/t48-,52-,53-,54+,55-,56-,57-,58+,60-,61+,62-,63+,72+/m0/s1

>  <InChI Key>
KKOIGMXJGKXWJM-CWUFBKTRSA-N

