CDK 1029232202 51 61 0 0 0 0 0 0 0 0999 V2000 2.8564 -4.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -3.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -3.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3613 -2.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -3.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -2.4468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6939 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -2.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -4.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -2.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -1.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4682 0.3355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0470 0.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0395 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 1.3054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7066 0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 2.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 1.7904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3741 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.4548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4480 2.6108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9553 1.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 3.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8691 2.7602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0291 3.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 4.4012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4503 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 5.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 5.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 6.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 6.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 1 0 0 0 25 23 1 0 0 0 0 23 26 1 1 0 0 0 24 27 1 0 0 0 0 28 25 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 27 31 1 0 0 0 0 28 32 1 1 0 0 0 33 28 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 36 33 1 0 0 0 0 37 33 1 0 0 0 0 36 38 1 6 0 0 0 39 37 1 0 0 0 0 40 38 1 6 0 0 0 39 41 1 1 0 0 0 40 42 1 0 0 0 0 43 41 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 8 10 1 1 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 28 31 1 0 0 0 0 34 36 1 0 0 0 0 37 35 1 1 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 48 49 1 0 0 0 0 M END > CHEBI:203758 > Lolitrem A > 2 > (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-28-(3,3-dimethyloxiran-2-yl)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one > C42H55NO8 > 701.901 > 701.39277 > 0 > O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C%10OC%10(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%11[C@@H]1C(OC%11(C)C)(C)C > InChI=1S/C42H55NO8/c1-35(2)23-18-21-20(28(44)27(23)36(3,4)51-35)11-12-24-26(21)22-17-19-13-16-41(45)39(9,40(19,10)30(22)43-24)15-14-25-42(41)32(49-42)29-31(46-25)37(5,6)50-34(47-29)33-38(7,8)48-33/h11-12,19,23,25,27,29,31-34,43,45H,13-18H2,1-10H3/t19-,23+,25-,27-,29+,31-,32+,33?,34-,39+,40+,41-,42-/m0/s1 > PXJKIAMLVLKXQP-GTHCCFMRSA-N $$$$