Mrv1652309032210462D 52 56 0 0 1 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4831 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 -1.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -3.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 21 30 1 0 0 0 0 20 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 2 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 14 41 1 0 0 0 0 41 42 2 0 0 0 0 11 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > NP0172012 > NP-MRD > CC[C@H](C)C1=C(O)[N@@+]2([O-])OC3=CC=C(C=C3O[C@]2([C@H](C)CC)C(=O)N1O)C1=C(O)C(O)=C(C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)=C1OC(C)=O > InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18+,36+,38+/m0/s1 > ULLCSSTZNGODKE-YOAXYMDMSA-N > C36H38N2O14 > 722.7 > 722.232303912 > 11 > 90 > 73.23554890971226 > 0 > 4 > 0 > 0 > (1R,10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate > 2.10 > 2.7757663963333337 > -5.06 > 1 > 5 > -1 > 8.606157873179464 > 4.698299856780192 > -4.091066844872348 > 221.64999999999995 > 200.96800000000002 > 12 > 0 > 6.29e-03 g/l > (1R,10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate > 0 > NP0172012 > (1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate $$$$