
 CHEMBL2370585

179186  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370585

>  <PubChem CID>
73354577

>  <Formula>
C66H83N13O17

>  <Molecular Weight>
1330.464000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]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>
-1.8

>  <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(COC8C(C(C(C(O8)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](CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)N

>  <InChI Std. ID>
InChI=1S/C66H83N13O17/c1-33(2)54(65(94)78-49(25-36-29-71-44-15-7-4-12-40(36)44)62(91)76-48(24-35-28-70-43-14-6-3-11-39(35)43)61(90)73-46(58(69)87)17-9-10-22-67)79-64(93)50(26-37-30-72-45-16-8-5-13-41(37)45)77-60(89)47(23-34-18-20-38(81)21-19-34)75-63(92)51(27-53(82)83)74-59(88)42(68)32-95-66-57(86)56(85)55(84)52(31-80)96-66/h3-8,11-16,18-21,28-30,33,42,46-52,54-57,66,70-72,80-81,84-86H,9-10,17,22-27,31-32,67-68H2,1-2H3,(H2,69,87)(H,73,90)(H,74,88)(H,75,92)(H,76,91)(H,77,89)(H,78,94)(H,79,93)(H,82,83)/t42-,46-,47-,48+,49-,50-,51-,52+,54-,55+,56-,57+,66+/m0/s1

>  <InChI Key>
ASAODNKCBDEUDD-KVVIGZHKSA-N

