245005 -OEChem-04262419292D 93 99 0 1 0 0 0 0 0999 V2000 5.6319 -0.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 -2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9721 1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 2.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -0.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7230 -0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 -2.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1675 -0.1490 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2208 0.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2208 -0.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5425 0.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2228 0.1402 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6967 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6967 0.5941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3202 -0.1876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5425 -1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9721 -1.0551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9721 0.6800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6203 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 1.9922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2517 1.3389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6753 0.0824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1675 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7235 -0.6213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6753 1.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7235 0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9721 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9714 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 -2.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8884 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 2.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 1.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 3.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2843 -1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3241 1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3467 0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4352 0.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 2.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2286 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 1.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 0.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7869 -0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2204 -1.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8933 -1.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 2.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 0.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3341 0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 -2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 -1.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5218 0.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3137 0.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 3.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -1.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0496 -1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1212 -3.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 -3.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1357 0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4569 -0.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6411 -0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5282 2.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3751 2.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1482 1.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 3.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 3.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -2.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4582 -3.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 -4.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 -3.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 3.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 1.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 4.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 3.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 33 1 0 0 0 0 20 2 1 1 0 0 0 2 34 1 0 0 0 0 22 3 1 1 0 0 0 3 36 1 0 0 0 0 25 4 1 1 0 0 0 4 37 1 0 0 0 0 24 5 1 6 0 0 0 5 68 1 0 0 0 0 26 6 1 1 0 0 0 6 69 1 0 0 0 0 29 7 1 6 0 0 0 7 38 1 0 0 0 0 28 8 1 1 0 0 0 8 70 1 0 0 0 0 9 31 1 0 0 0 0 9 40 1 0 0 0 0 10 33 2 0 0 0 0 11 37 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 6 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 6 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 6 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 1 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 51 1 6 0 0 0 19 26 1 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 6 0 0 0 22 30 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 39 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 41 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 89 1 0 0 0 0 43 45 2 0 0 0 0 43 90 1 0 0 0 0 44 46 2 0 0 0 0 44 91 1 0 0 0 0 45 46 1 0 0 0 0 45 92 1 0 0 0 0 46 93 1 0 0 0 0 M END > 245005 > 1 > 1210 > 12 > 3 > 11 > AAADcfB+PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyCIMABgCIAiDSCAACAAAkAAAIiAEICMgJNjKAtRiGcQAnwAGLqYf4+P+PgAAAAAAAAADSAAaUADSAAaEADSAAAA== > [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate > benzoic acid [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester > [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate > [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate > [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,7,14-tris(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate > benzoic acid [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester > InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 > XFSBVAOIAHNAPC-XTHSEXKGSA-N > 0.3 > 645.31491132 > C34H47NO11 > 645.7 > CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC > CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC > 153 > 645.31491132 > 0 > 46 > 14 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 19 1 6 16 12 3 13 22 6 14 47 6 15 48 6 17 50 5 18 51 6 20 2 5 21 31 6 22 3 5 25 4 5 41 42 8 41 43 8 42 44 8 43 45 8 44 46 8 45 46 8 24 5 6 26 6 5 29 7 6 28 8 5 $$$$