
 CHEMBL387542

144150  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL387542

>  <PubChem CID>
44421494

>  <Formula>
C51H68N6O19

>  <Molecular Weight>
1069.128000

>  <IUPAC Name>
(2S,5S,8R,12R)-5,8-dibenzyl-12-[[(2S,3S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1C(C(=O)NCC(NC(=O)C(NC(=O)C(NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NCC(C(C(C(CO)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O

>  <Isomeric SMILES>
C1[C@H](C(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC[C@@H]([C@@H]([C@H]([C@@H](CO)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C51H68N6O19/c58-22-35(62)45(75-51-44(69)42(67)46(37(24-60)74-51)76-50-43(68)41(66)40(65)36(23-59)73-50)39(64)34(61)21-53-31-18-38(63)56-33(17-27-19-52-30-14-8-7-13-29(27)30)49(72)57-32(16-26-11-5-2-6-12-26)48(71)55-28(20-54-47(31)70)15-25-9-3-1-4-10-25/h1-14,19,28,31-37,39-46,50-53,58-62,64-69H,15-18,20-24H2,(H,54,70)(H,55,71)(H,56,63)(H,57,72)/t28-,31-,32+,33+,34+,35-,36+,37-,39+,40+,41-,42-,43+,44-,45+,46-,50+,51-/m1/s1

>  <InChI Key>
HLQKCKCFGSNOTB-QOGIZEENSA-N

