66561293 -OEChem-05142412482D 192200 0 1 0 0 0 0 0999 V2000 12.9986 2.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0065 4.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1066 5.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2911 6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7304 5.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2405 7.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5591 6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -6.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0349 0.0000 O 0 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1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 -0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1404 3.7172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2164 1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4963 2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3864 4.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2138 1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4920 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2405 5.3195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3936 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3655 5.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2988 5.8584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0965 4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2687 -1.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7754 -2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 5.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 6.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1066 6.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4212 7.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.5350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -5.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -4.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9726 7.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4135 8.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0171 -3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.5350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -5.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8386 6.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9726 8.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 8.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 8.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -7.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.0349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1066 8.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -8.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5360 9.8450 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 80161 1 0 0 0 0 80162 1 0 0 0 0 80163 1 0 0 0 0 81 84 1 0 0 0 0 81164 1 0 0 0 0 82166 1 0 0 0 0 82167 1 0 0 0 0 82168 1 0 0 0 0 83 84 1 0 0 0 0 83 87 1 1 0 0 0 83169 1 0 0 0 0 84170 1 0 0 0 0 85171 1 0 0 0 0 85172 1 0 0 0 0 86 88 1 0 0 0 0 86173 1 0 0 0 0 87177 1 0 0 0 0 87178 1 0 0 0 0 88 89 1 0 0 0 0 88179 1 0 0 0 0 89 91 1 0 0 0 0 89183 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 6 0 0 0 90184 1 0 0 0 0 91185 1 0 0 0 0 92188 1 0 0 0 0 92189 1 0 0 0 0 92190 1 0 0 0 0 M END > 66561293 > 1 > 2790 > 28 > 16 > 17 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAEgRFBYAIQQiUAAF4AAPIYPK7PzPgAAAAAAAAADAAAYAADCAAAAAAAAAAA== > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methyl-1-oxobut-2-enoxy]-9-[(Z)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-7,8-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid > (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid > InChI=1S/C64H100O28/c1-13-25(3)53(81)90-49-50(91-54(82)26(4)14-2)63(24-67)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)46(77)47(63)78)87-57-44(89-56-42(75)39(72)36(69)31(23-66)86-56)45(76)64(83,51(92-57)52(79)80)48-43(40(73)37(70)30(22-65)85-48)88-55-41(74)38(71)35(68)27(5)84-55/h13-15,27,29-51,55-57,65-78,83H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14-/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51+,55-,56-,57+,60-,61+,62-,63-,64+/m0/s1 > BBISIWLWHYGXMS-JFCOUDJOSA-N > 0.8 > 1316.64011253 > C64H100O28 > 1317.5 > CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)(C7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C > C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@]([C@H](O6)C(=O)O)([C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C/C)/C > 458 > 1316.64011253 > 0 > 92 > 32 > 0 > 2 > 0 > 0 > 1 > -1 > 1 5 255 > 38 1 6 63 11 5 64 12 6 71 15 6 86 15 5 76 18 5 77 19 6 43 2 6 79 20 5 81 21 5 84 22 6 88 26 6 89 27 6 91 28 5 29 44 5 46 3 5 59 3 5 30 93 6 31 48 6 32 49 5 33 94 6 36 97 5 37 54 5 50 4 6 53 5 5 65 69 5 68 144 6 78 85 5 61 8 6 70 8 5 83 87 5 90 92 6 $$$$