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Polymyxin B2

SZ CAT No SZ-P150003
CAS No 34503-87-2
Mol.F. C55H96N16O13
Mol.Wt. 1189.5
Inv. Status Custom Synthesis


Chemical Name: N-[(S)-4-Amino-1-{[(2S,3R)-1-{[(S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl}amino)butan-2-yl]amino}-3-hydroxy-1-oxobutan-2-yl]amino}-1-oxobutan-2-yl]-6-methylheptanamide (as per USP)

Smiles: CC(C)CCCCC(N[C@@H](CCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCN)C(N[C@@H]1C(N[C@@H](CCN)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)C(N[C@@H](CCN)C(N[C@@H](CCN)C(N[C@@H]([C@H](O)C)C(NCC1)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

Inchi: InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34+,36-,37-,38?,39-,40-,41?,42?,43+,45?,46-/m0/s1