
 CHEMBL2370246

128133  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370246

>  <PubChem CID>
73354540

>  <Formula>
C50H63N7O8

>  <Molecular Weight>
890.095000

>  <IUPAC Name>
2-[(2R,5S,8R,11S,14R,17S)-5,8-bis[(2S)-butan-2-yl]-14-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)-11-(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)CC(C)C)C2C3=CC=CC=C3CCC4=CC=CC=C24)CC5=CNC6=CC=CC=C65)C(C)CC

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)O)CC(C)C)C2C3=CC=CC=C3CCC4=CC=CC=C24)CC5=CNC6=CC=CC=C65)[C@@H](C)CC

>  <InChI Std. ID>
InChI=1S/C50H63N7O8/c1-7-28(5)42-48(63)54-38(24-32-26-51-36-20-14-13-17-33(32)36)46(61)57-44(41-34-18-11-9-15-30(34)21-22-31-16-10-12-19-35(31)41)50(65)53-37(23-27(3)4)45(60)52-39(25-40(58)59)47(62)55-43(29(6)8-2)49(64)56-42/h9-20,26-29,37-39,41-44,51H,7-8,21-25H2,1-6H3,(H,52,60)(H,53,65)(H,54,63)(H,55,62)(H,56,64)(H,57,61)(H,58,59)/t28-,29-,37-,38-,39+,42+,43-,44+/m0/s1

>  <InChI Key>
DXUYSEURVUTUAF-CYGLQZDSSA-N

