
 CHEMBL444639

206212  0  0  0  0  0  0  0  0999 V2000
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 98196  1  0  0  0
 99100  2  0  0  0
 99104  1  0  0  0
100101  1  0  0  0
100197  1  0  0  0
101102  2  0  0  0
101198  1  0  0  0
102103  1  0  0  0
102199  1  0  0  0
103104  2  0  0  0
103200  1  0  0  0
104201  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>
CHEMBL444639

>  <PubChem CID>
44388035

>  <Formula>
C77H99N13O15S2

>  <Molecular Weight>
1510.835000

>  <IUPAC Name>
(4R,7S,10R,13S,16R,19S,22S,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
16

>  <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)N(C(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)C)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)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=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)C)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C77H99N13O15S2/c1-45(2)80-41-52-30-28-51(29-31-52)38-59-70(97)88-65(46(3)92)74(101)85-60(37-49-21-11-7-12-22-49)71(98)89-66(47(4)93)75(102)86-62(42-91)72(99)87-63(77(104)105)44-107-106-43-56(79)67(94)81-57(27-17-18-34-78)76(103)90(5)64(40-50-23-13-8-14-24-50)73(100)84-58(36-48-19-9-6-10-20-48)68(95)83-61(69(96)82-59)39-53-32-33-54-25-15-16-26-55(54)35-53/h6-16,19-26,28-33,35,45-47,56-66,80,91-93H,17-18,27,34,36-44,78-79H2,1-5H3,(H,81,94)(H,82,96)(H,83,95)(H,84,100)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H,89,98)(H,104,105)/t46-,47-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66-/m1/s1

>  <InChI Key>
CKNAFRHTSFRZSD-UHZBRYPMSA-N

