9872117 -OEChem-04192411252D 75 79 0 1 0 0 0 0 0999 V2000 5.1483 -3.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -0.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.8656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3274 -1.8961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2517 -0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5059 -2.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0994 -0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4821 0.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4156 -1.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5436 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 1.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 1.3648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8804 2.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9172 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 3.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -2.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5717 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 -3.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1453 -2.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -1.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -3.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -0.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -2.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -3.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -2.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5297 0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 1.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 0.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -0.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 1.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 2.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 2.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 3.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 2.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 1.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 1.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 2.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 0.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 3.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 3.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 3.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 3.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -3.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -3.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 -0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -3.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 -2.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 -3.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 12 2 1 1 0 0 0 2 31 1 0 0 0 0 15 3 1 1 0 0 0 3 32 1 0 0 0 0 16 4 1 6 0 0 0 4 61 1 0 0 0 0 17 5 1 1 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 25 7 1 6 0 0 0 7 66 1 0 0 0 0 26 8 1 1 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 1 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 6 0 0 0 14 18 1 0 0 0 0 14 41 1 1 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 9872117 > 1 > 1090 > 10 > 4 > 5 > AAADcfB4PAAAAAAAAAAAAAAAAABIAAAAAAAwYIAAAAAaIACBAAAAGgAACAAAD1SgmAIyCIAABgCIAqDSCAICAAAkAAAIiAFACMgJNjaANRiCcQAl4AELuYfK7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA== > [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate > benzoic acid [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester > [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate > [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate > [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-10,14,17,17-tetramethyl-1,9,12,15-tetrakis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate > benzoic acid [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetoxy-1,9,12,15-tetrahydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester > InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19+,21+,22-,24-,27+,28-,29+/m0/s1 > YWLXLRUDGLRYDR-LUPIKGFISA-N > 0.6 > 544.23084734 > C29H36O10 > 544.6 > CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O > CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O > 160 > 544.23084734 > 0 > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 1 5 255 > 11 40 5 13 24 6 14 41 5 12 2 5 15 3 5 34 35 8 34 36 8 35 37 8 36 38 8 37 39 8 38 39 8 16 4 6 17 5 5 25 7 6 26 8 5 $$$$