
 CHEMBL3577980

205212  0  0  0  0  0  0  0  0999 V2000
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 97 98  2  0  0  0
 97191  1  0  0  0
 98192  1  0  0  0
 99193  1  0  0  0
100102  1  0  0  0
100101  1  0  0  0
100194  1  0  0  0
101195  1  0  0  0
101196  1  0  0  0
101197  1  0  0  0
102198  1  0  0  0
103104  1  0  0  0
103199  1  0  0  0
103200  1  0  0  0
104105  2  0  0  0
104109  1  0  0  0
105106  1  0  0  0
105201  1  0  0  0
106107  2  0  0  0
106202  1  0  0  0
107108  1  0  0  0
107203  1  0  0  0
108109  2  0  0  0
108204  1  0  0  0
109205  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577980

>  <PubChem CID>
122178150

>  <Formula>
C76H96N16O17

>  <Molecular Weight>
1505.699000

>  <IUPAC Name>


>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CCCNC(=N)N)C(C)O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)C(C)O)CC8=CC=CC=C8

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=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)N[C@H](C(=O)N1)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CCCNC(=N)N)[C@@H](C)O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CC8=CC=CC=C8

>  <InChI Std. ID>
InChI=1S/C76H96N16O17/c1-42-64(98)83-55(38-47-20-11-6-12-21-47)69(103)90-63(44(3)94)73(107)88-58(40-49-27-31-51(96)32-28-49)74(108)92-35-15-24-60(92)75(109)91-34-14-23-59(91)71(105)87-56(39-48-25-29-50(95)30-26-48)70(104)89-62(43(2)93)72(106)82-52(22-13-33-80-76(78)79)65(99)84-53(36-45-16-7-4-8-17-45)67(101)85-54(37-46-18-9-5-10-19-46)68(102)86-57(41-61(77)97)66(100)81-42/h4-12,16-21,25-32,42-44,52-60,62-63,93-96H,13-15,22-24,33-41H2,1-3H3,(H2,77,97)(H,81,100)(H,82,106)(H,83,98)(H,84,99)(H,85,101)(H,86,102)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H4,78,79,80)/t42-,43+,44+,52-,53-,54-,55-,56-,57-,58-,59-,60+,62-,63-/m0/s1

>  <InChI Key>
CMUIIIJAMAXXJO-IMSVJTHKSA-N

