
 Ava9,10,Ava14,15

161162  0  0  0  0  0  0  0  0999 V2000
   12.8120    0.5426   -5.3207 C   0  0  0  0  0
   12.0126    0.4638   -4.0131 C   0  0  0  0  0
   10.6336    1.0916   -4.2635 C   0  0  0  0  0
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   11.1867   -2.6052   -0.2641 O   0  0  0  0  0
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M  END

>  <Chemical Name>
Ava9,10,Ava14,15

>  <PubChem CID>
57340380

>  <Formula>
C49H82N16O11S3

>  <Molecular Weight>
1167.476000

>  <IUPAC Name>
31-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-28-(2-methylsulfanylethyl)-6,12,15,18,21,27,30-heptaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,26,29-heptazacyclodotriacontane-4-carboxamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O

>  <Isomeric SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C49H82N16O11S3/c1-28(2)40-47(76)63-35(25-30-15-17-31(67)18-16-30)43(72)56-21-8-6-14-39(69)61-36(41(50)70)26-78-79-27-37(64-44(73)32(59-29(3)66)11-9-22-57-48(51)52)46(75)62-34(19-24-77-4)42(71)55-20-7-5-13-38(68)60-33(45(74)65-40)12-10-23-58-49(53)54/h15-18,28,32-37,40,67H,5-14,19-27H2,1-4H3,(H2,50,70)(H,55,71)(H,56,72)(H,59,66)(H,60,68)(H,61,69)(H,62,75)(H,63,76)(H,64,73)(H,65,74)(H4,51,52,57)(H4,53,54,58)

>  <InChI Key>
GCICFXMYTKDVNK-UHFFFAOYSA-N

