
 CHEMBL269731

110113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL269731

>  <PubChem CID>
44264514

>  <Formula>
C40H52N8O9S

>  <Molecular Weight>
820.963000

>  <IUPAC Name>
3-[(2R,5S,11R,14S,17R)-17-benzyl-14-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricos-21-en-11-yl]propanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CCC(=O)N)CCSC

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC2C=CN1C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C40H52N8O9S/c1-23(2)19-32-39(56)44-28(16-18-58-3)35(52)42-22-34(51)43-27(13-14-33(41)50)36(53)46-31(21-25-9-11-26(49)12-10-25)38(55)47-30(20-24-7-5-4-6-8-24)37(54)45-29-15-17-48(32)40(29)57/h4-12,15,17,23,27-32,49H,13-14,16,18-22H2,1-3H3,(H2,41,50)(H,42,52)(H,43,51)(H,44,56)(H,45,54)(H,46,53)(H,47,55)/t27-,28+,29?,30-,31+,32-/m1/s1

>  <InChI Key>
OZKMIBSHXHXREB-PYMRPGBCSA-N

