
 CHEMBL265839

216222  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265839

>  <PubChem CID>
44388079

>  <Formula>
C76H104N16O18S2

>  <Molecular Weight>
1593.882000

>  <IUPAC Name>
(1R,4R,7S,10R,15S,18R,21R,24R,27S,30S,33R)-18-(4-aminobutyl)-15-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-21-benzyl-4,33-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-27-(1H-indol-3-ylmethyl)-2,5,8,16,19,22,25,28,31,34,41-undecaoxo-30-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-12,13-dithia-3,6,9,17,20,23,26,29,32,35,40-undecazabicyclo[22.11.8]tritetracontane-10-carboxylic acid

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC3CCCCNC(=O)CCC(C(=O)NC(C(=O)N2)CC4=CNC5=CC=CC=C54)NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)N)CCCCN)CC7=CC=CC=C7)C(C)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H]2CCC(=O)NCCCC[C@H](C(=O)N1)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)CNC(C)C)[C@@H](C)O)CC6=CC=CC=C6)CCCCN)NC(=O)[C@H](CC7=CC=C(C=C7)O)N)C(=O)O)CO)O

>  <InChI Std. ID>
InChI=1S/C76H104N16O18S2/c1-41(2)80-36-47-22-20-46(21-23-47)34-57-71(104)92-63(42(3)94)74(107)84-54-19-11-13-31-79-62(97)29-28-55(67(100)87-58(70(103)86-57)35-48-37-81-52-17-9-8-16-50(48)52)83-69(102)56(33-44-14-6-5-7-15-44)85-66(99)53(18-10-12-30-77)82-73(106)60(89-65(98)51(78)32-45-24-26-49(96)27-25-45)39-111-112-40-61(76(109)110)90-72(105)59(38-93)88-75(108)64(43(4)95)91-68(54)101/h5-9,14-17,20-27,37,41-43,51,53-61,63-64,80-81,93-96H,10-13,18-19,28-36,38-40,77-78H2,1-4H3,(H,79,97)(H,82,106)(H,83,102)(H,84,107)(H,85,99)(H,86,103)(H,87,100)(H,88,108)(H,89,98)(H,90,105)(H,91,101)(H,92,104)(H,109,110)/t42-,43-,51+,53-,54-,55-,56-,57+,58+,59+,60-,61+,63-,64-/m1/s1

>  <InChI Key>
ARCVJEAAJCWJGB-MOPAUFAESA-N

