
 CHEMBL3086356

136143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3086356

>  <PubChem CID>
72737612

>  <Formula>
C50H67FN8O10

>  <Molecular Weight>
959.130000

>  <IUPAC Name>
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-[4-[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)CCCCC2=CN(N=N2)C3C(C(C(C(O3)CO)O)O)F)N4C(=CC(=N4)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)C8=C(C=CC=C8OC)OC

>  <Isomeric SMILES>
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)CCCCC2=CN(N=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)N4C(=CC(=N4)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)C8=C(C=CC=C8OC)OC

>  <InChI Std. ID>
InChI=1S/C50H67FN8O10/c1-28(2)35-24-31(47(64)57(4)18-10-17-56(3)16-8-7-11-34-26-58(55-53-34)48-43(51)45(62)44(61)41(27-60)69-48)14-15-37(35)59-38(42-39(67-5)12-9-13-40(42)68-6)25-36(54-59)46(63)52-50(49(65)66)32-20-29-19-30(22-32)23-33(50)21-29/h9,12-15,24-26,28-30,32-33,41,43-45,48,60-62H,7-8,10-11,16-23,27H2,1-6H3,(H,52,63)(H,65,66)/t29?,30?,32?,33?,41-,43-,44-,45-,48-,50?/m1/s1

>  <InChI Key>
BTGHVQLCWVPIKL-FWCFWDTMSA-N

