
 CHEMBL2367719

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2367719

>  <PubChem CID>
73349871

>  <Formula>
C42H61N5O11

>  <Molecular Weight>
811.974000

>  <IUPAC Name>
4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1S,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C.CNCC(C(C(C(CO)O)O)O)O

>  <Isomeric SMILES>
C[C@@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)N[C@](C)(CC3=CNC4=CC=CC=C43)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C35H44N4O6.C7H17NO5/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42);4-13H,2-3H2,1H3/t24-,27-,28+,34-,35+;4-,5+,6+,7+/m00/s1

>  <InChI Key>
CWJXTOIDFOBOKQ-MSTNRKCISA-N

