11226788 -OEChem-04192400382D 86 88 0 1 0 0 0 0 0999 V2000 6.9350 -0.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2575 1.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1598 0.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 3.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -2.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5729 2.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.3850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3040 0.0023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6106 1.3089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2279 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 0.3850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9975 1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 2.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5441 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 2.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4559 -1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -1.6686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5255 3.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3387 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 4.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9152 2.3251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9778 -3.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6080 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 3.0547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2050 1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -4.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3092 4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0893 -0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 1.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 1.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 0.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 2.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 0.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 2.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 3.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 0.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -2.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 3.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 3.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 3.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 1.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 2.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1782 3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 4.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 4.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 4.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -2.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5189 2.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1696 -1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0464 -1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0464 -0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 3.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 3.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0231 3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6116 1.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3848 0.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7984 1.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 -4.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 -4.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 -4.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9026 4.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1295 4.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 3.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9969 3.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 1 30 1 0 0 0 0 17 2 1 6 0 0 0 2 31 1 0 0 0 0 19 3 1 6 0 0 0 3 32 1 0 0 0 0 25 4 1 1 0 0 0 4 34 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 34 2 0 0 0 0 9 37 1 0 0 0 0 9 86 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 6 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 6 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 40 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > 11226788 > 1 > 1090 > 9 > 1 > 10 > AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAYAACAAAAAGgAACAAADxSggAICCAAABgCIAgDSCAAAAAAgAAAACAEAAAgAFBYAIQACUAAF4AAIIAPA4PwPgAAAAAAAAABAAAIAACAAAAAAAAAAAA== > [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetoxy-8,12,15,15-tetramethyl-4-methylene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methyl-butanoate > 3-hydroxy-2-methylbutanoic acid [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] ester > [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate > [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate > [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxidanyl-butanoate > 3-hydroxy-2-methyl-butyric acid [(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetoxy-8,12,15,15-tetramethyl-4-methylene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] ester > InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22-,23-,24-,26-,27-,28-,31-/m0/s1 > FMPIEMVVEJGMCY-IRWPHOLZSA-N > 3.4 > 562.31418304 > C31H46O9 > 562.7 > CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C > CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C > 125 > 562.31418304 > 0 > 40 > 7 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 1 5 10 23 6 11 41 5 12 42 6 17 2 6 19 3 6 33 38 3 25 4 5 37 9 3 $$$$