
 CHEMBL559022

203209  0  0  0  0  0  0  0  0999 V2000
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103198  1  0  0  0
105107  1  0  0  0
105106  1  0  0  0
105199  1  0  0  0
106200  1  0  0  0
106201  1  0  0  0
106202  1  0  0  0
107203  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559022

>  <PubChem CID>
45270549

>  <Formula>
C74H96IN15O15S2

>  <Molecular Weight>
1624.697000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodanylphenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)N)CO)C(C)O)CC7=CC(=C(C=C7)O)I)C(C)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=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](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)CNC(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)N)CO)[C@@H](C)O)CC7=CC(=C(C=C7)O)[125I])O

>  <InChI Std. ID>
InChI=1S/C74H96IN15O15S2/c1-40(2)79-35-46-24-22-45(23-25-46)32-56-70(101)89-62(41(3)92)73(104)86-57(33-47-26-27-61(94)50(75)29-47)71(102)90-63(42(4)93)74(105)87-59(37-91)72(103)88-60(64(78)95)39-107-106-38-51(77)65(96)81-53(21-13-14-28-76)66(97)82-54(30-43-15-7-5-8-16-43)67(98)83-55(31-44-17-9-6-10-18-44)68(99)85-58(69(100)84-56)34-48-36-80-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,79-80,91-94H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H2,78,95)(H,81,96)(H,82,97)(H,83,98)(H,84,100)(H,85,99)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)/t41-,42-,51+,53+,54+,55+,56+,57+,58-,59+,60+,62+,63+/m1/s1/i75-2

>  <InChI Key>
CEYONBPFQCRTMH-KRTYEUFWSA-N

