
 CHEMBL538948

157163  0  0  0  0  0  0  0  0999 V2000
    4.1982   16.2402    5.6396 C   0  0  0  0  0
    3.2192   15.6800    4.6047 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL538948

>  <PubChem CID>
42637433

>  <Formula>
C61H72IN11O10S2

>  <Molecular Weight>
1310.338000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)N)C(=O)NC(C(C)O)C(=O)N)CC7=CC(=C(C=C7)O)I

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[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)O)I)CC3=CC=C(C=C3)CNC(C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)[C@@H](CC7=CC=CC=C7)N)O

>  <InChI Std. ID>
InChI=1S/C61H72IN11O10S2/c1-34(2)65-30-39-20-18-38(19-21-39)27-47-56(78)68-48(28-40-22-23-52(75)43(62)24-40)58(80)72-51(61(83)73-53(35(3)74)54(64)76)33-85-84-32-50(71-55(77)44(63)25-36-12-6-4-7-13-36)60(82)69-46(26-37-14-8-5-9-15-37)57(79)70-49(59(81)67-47)29-41-31-66-45-17-11-10-16-42(41)45/h4-24,31,34-35,44,46-51,53,65-66,74-75H,25-30,32-33,63H2,1-3H3,(H2,64,76)(H,67,81)(H,68,78)(H,69,82)(H,70,79)(H,71,77)(H,72,80)(H,73,83)/t35-,44-,46+,47+,48+,49-,50+,51+,53+/m1/s1

>  <InChI Key>
CCIBPTVMFATULO-DOIHJTNESA-N

