
 CHEMBL3144291

200207  0  0  0  0  0  0  0  0999 V2000
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 85 86  1  0  0  0
 85 90  1  0  0  0
 85180  1  0  0  0
 86 87  1  0  0  0
 86 88  1  0  0  0
 86181  1  0  0  0
 88 89  1  0  0  0
 88182  1  0  0  0
 88183  1  0  0  0
 89184  1  0  0  0
 90185  1  0  0  0
 91186  1  0  0  0
 92187  1  0  0  0
 93188  1  0  0  0
 94189  1  0  0  0
 95190  1  0  0  0
 96191  1  0  0  0
 97 99  1  0  0  0
 97 98  2  0  0  0
 99100  1  0  0  0
 99192  1  0  0  0
100104  1  0  0  0
100101  1  0  0  0
100193  1  0  0  0
101103  1  0  0  0
101102  1  0  0  0
101194  1  0  0  0
102195  1  0  0  0
102196  1  0  0  0
102197  1  0  0  0
103198  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106199  1  0  0  0
107200  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144291

>  <PubChem CID>
90663879

>  <Formula>
C67H93IN10O27S2

>  <Molecular Weight>
1657.550000

>  <IUPAC Name>
(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S,3S,4R,5S)-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyoxan-2-yl]methylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxy-3-iodanylphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

>  <XlogP>
-6.4

>  <Hydrogen Bond Donors>
24

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)I)NC(=O)C(CC5=CC=CC=C5)NCC6(C(C(C(CO6)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C(=O)NC(C(C)O)C(=O)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)[123I])NC(=O)[C@H](CC5=CC=CC=C5)NC[C@]6([C@H]([C@@H]([C@H](CO6)O)O[C@H]7[C@H]([C@H]([C@@H]([C@@H](O7)CO)O[C@H]8[C@H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)O)O)O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C67H93IN10O27S2/c1-29(81)47-63(97)76-42(62(96)78-48(30(2)82)64(98)99)27-107-106-26-41(61(95)73-39(20-32-15-16-43(83)35(68)18-32)59(93)74-40(21-33-22-70-36-13-7-6-12-34(33)36)60(94)72-37(57(91)77-47)14-8-9-17-69)75-58(92)38(19-31-10-4-3-5-11-31)71-28-67(100)56(90)54(44(84)25-101-67)104-66-53(89)51(87)55(46(24-80)103-66)105-65-52(88)50(86)49(85)45(23-79)102-65/h3-7,10-13,15-16,18,22,29-30,37-42,44-56,65-66,70-71,79-90,100H,8-9,14,17,19-21,23-28,69H2,1-2H3,(H,72,94)(H,73,95)(H,74,93)(H,75,92)(H,76,97)(H,77,91)(H,78,96)(H,98,99)/t29-,30-,37+,38+,39+,40-,41+,42+,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56+,65+,66+,67+/m1/s1/i68-4

>  <InChI Key>
MGULBRZEATXHGH-QDRVTPIKSA-N

