
 CHEMBL508585

200206  0  0  0  0  0  0  0  0999 V2000
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 90 91  2  0  0  0
 92188  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95 96  1  0  0  0
 95189  1  0  0  0
 96105  1  0  0  0
 96 97  1  0  0  0
 96190  1  0  0  0
 97 98  1  0  0  0
 97191  1  0  0  0
 97192  1  0  0  0
 98 99  2  0  0  0
 98103  1  0  0  0
 99100  1  0  0  0
 99193  1  0  0  0
100101  2  0  0  0
100194  1  0  0  0
101102  1  0  0  0
101104  1  0  0  0
102103  2  0  0  0
102195  1  0  0  0
103196  1  0  0  0
104197  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107198  1  0  0  0
107199  1  0  0  0
108200  1  0  0  0
M  CHG  2  62   1  64  -1
M  END

>  <Chemical Name>
CHEMBL508585

>  <PubChem CID>
44560859

>  <Formula>
C70H92N16O20S2

>  <Molecular Weight>
1541.718000

>  <IUPAC Name>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
27

>  <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)NC(=O)C(CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)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)NC(=O)[C@@H](CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CC7=CC=C(C=C7)O)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C70H92N16O20S2/c1-41(87)62-70(104)80-57(68(102)76-52(63(72)97)30-43-11-17-47(88)18-12-43)40-108-107-39-56(69(103)77-54(32-44-13-19-48(89)20-14-44)66(100)78-55(33-45-34-73-50-7-3-2-6-49(45)50)67(101)75-51(64(98)81-62)8-4-5-21-71)79-65(99)53(31-42-9-15-46(16-10-42)86(105)106)74-58(90)35-82-22-24-83(36-59(91)92)26-28-85(38-61(95)96)29-27-84(25-23-82)37-60(93)94/h2-3,6-7,9-20,34,41,51-57,62,73,87-89H,4-5,8,21-33,35-40,71H2,1H3,(H2,72,97)(H,74,90)(H,75,101)(H,76,102)(H,77,103)(H,78,100)(H,79,99)(H,80,104)(H,81,98)(H,91,92)(H,93,94)(H,95,96)/t41-,51+,52-,53-,54+,55-,56-,57+,62+/m1/s1

>  <InChI Key>
CHHIPNJJEBORFF-RAXMXZHQSA-N

