
 bantag-1

146149  0  0  0  0  0  0  0  0999 V2000
    7.0262    1.9791    6.2546 C   0  0  0  0  0
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M  CHG  2  17   1  40   1
M  END

>  <Chemical Name>
bantag-1

>  <PubChem CID>
73755180

>  <Formula>
C49H82N8O7+2

>  <Molecular Weight>
895.244000

>  <IUPAC Name>
[3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-1-hydroxy-3-(1H-imidazol-3-ium-5-yl)propyl]amino]-5-cyclohexyl-3-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl-trimethylazanium

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)CC(C(CC2CCCCC2)NC(C(CC3=C[NH+]=CN3)N(C)C(=O)C(CC4=CC=CCC4)NC(=O)OC(C)(C)C)O)O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC([C@H](CC3=C[NH+]=CN3)N(C)C(=O)[C@H](CC4=CC=CCC4)NC(=O)OC(C)(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C49H80N8O7/c1-33(2)23-40(45(60)51-29-36-21-16-22-37(24-36)31-57(7,8)9)53-44(59)28-43(58)39(25-34-17-12-10-13-18-34)54-46(61)42(27-38-30-50-32-52-38)56(6)47(62)41(26-35-19-14-11-15-20-35)55-48(63)64-49(3,4)5/h11,14,19,21,24,30,32-34,39-43,46,54,58,61H,10,12-13,15-18,20,22-23,25-29,31H2,1-9H3,(H3-,50,51,52,53,55,59,60,63)/p+2/t39-,40-,41-,42-,43-,46?/m0/s1

>  <InChI Key>
DAWSYEXBFLQUER-SLMIJXFKSA-P

