
 CHEMBL416287

120124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL416287

>  <PubChem CID>
44293228

>  <Formula>
C41H53N13O13

>  <Molecular Weight>
935.953000

>  <IUPAC Name>
(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carboxylic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1C(=O)N2CCCC2C(=O)NC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)[C@@H](C)O)CC3=CN=CN3)CC4=CNC5=CC=CC=C54)CC(=O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C41H53N13O13/c1-19-40(65)54-9-5-8-29(54)38(63)52-28(41(66)67)13-31(57)45-16-32(58)49-27(12-30(42)56)37(62)50-25(10-21-14-44-24-7-4-3-6-23(21)24)36(61)51-26(11-22-15-43-18-47-22)35(60)46-17-33(59)53-34(20(2)55)39(64)48-19/h3-4,6-7,14-15,18-20,25-29,34,44,55H,5,8-13,16-17H2,1-2H3,(H2,42,56)(H,43,47)(H,45,57)(H,46,60)(H,48,64)(H,49,58)(H,50,62)(H,51,61)(H,52,63)(H,53,59)(H,66,67)/t19-,20+,25-,26+,27+,28+,29+,34+/m0/s1

>  <InChI Key>
KSMDTXOOAPSTEL-HFYOPZJCSA-N

