
 CHEMBL387005

206212  0  0  0  0  0  0  0  0999 V2000
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 93193  1  0  0  0
 94 95  2  0  0  0
 94194  1  0  0  0
 95195  1  0  0  0
 96 97  1  0  0  0
 96196  1  0  0  0
 96197  1  0  0  0
 97 98  2  0  0  0
 97102  1  0  0  0
 98 99  1  0  0  0
 98104  1  0  0  0
 99100  2  0  0  0
 99198  1  0  0  0
100101  1  0  0  0
100103  1  0  0  0
101102  2  0  0  0
101199  1  0  0  0
102200  1  0  0  0
103201  1  0  0  0
105107  1  0  0  0
105106  1  0  0  0
105202  1  0  0  0
106203  1  0  0  0
106204  1  0  0  0
106205  1  0  0  0
107206  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387005

>  <PubChem CID>
44388027

>  <Formula>
C73H99IN16O15S2

>  <Molecular Weight>
1631.716000

>  <IUPAC Name>
(1S,4S,7R,12S,15R,18R,21R,24S,27S,30R,33S)-12-amino-15-(4-aminobutyl)-18-benzyl-30-[(1R)-1-hydroxyethyl]-33-[(4-hydroxy-2-iodophenyl)methyl]-4-(hydroxymethyl)-24-(1H-indol-3-ylmethyl)-26-methyl-2,5,13,16,19,22,25,28,31,34,41-undecaoxo-27-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-9,10-dithia-3,6,14,17,20,23,26,29,32,35,40-undecazabicyclo[19.14.8]tritetracontane-7-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC3CCCCNC(=O)CCC(C(=O)NC(C(=O)N2C)CC4=CNC5=CC=CC=C54)NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC3=O)CO)C(=O)N)N)CCCCN)CC6=CC=CC=C6)CC7=C(C=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]2CCCCNC(=O)CC[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)CNC(C)C)C)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)N)N)CCCCN)CC6=CC=CC=C6)CC7=C(C=C(C=C7)O)I)O

>  <InChI Std. ID>
InChI=1S/C73H99IN16O15S2/c1-40(2)79-35-44-22-20-43(21-23-44)31-60-71(103)89-62(41(3)92)72(104)85-56(32-45-24-25-47(93)34-49(45)74)69(101)82-53-19-11-13-29-78-61(94)27-26-54(67(99)86-57(73(105)90(60)4)33-46-36-80-51-17-9-8-16-48(46)51)83-68(100)55(30-42-14-6-5-7-15-42)84-65(97)52(18-10-12-28-75)81-64(96)50(76)38-106-107-39-59(63(77)95)88-70(102)58(37-91)87-66(53)98/h5-9,14-17,20-25,34,36,40-41,50,52-60,62,79-80,91-93H,10-13,18-19,26-33,35,37-39,75-76H2,1-4H3,(H2,77,95)(H,78,94)(H,81,96)(H,82,101)(H,83,100)(H,84,97)(H,85,104)(H,86,99)(H,87,98)(H,88,102)(H,89,103)/t41-,50-,52-,53+,54-,55-,56+,57+,58+,59+,60+,62-/m1/s1

>  <InChI Key>
BISKEDCOTSGVNU-FSWRRGMRSA-N

