36462 -OEChem-09272320482D 74 80 0 1 0 0 0 0 0999 V2000 4.2690 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 3.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -4.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.7154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2250 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 4.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 0.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 2.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 2.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 4.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -5.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 5.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 5.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 5.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -2.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -4.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -5.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 22 1 1 1 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 24 6 1 6 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 26 8 1 1 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 1 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 1 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 6 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 40 1 6 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 37 39 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 36462 > 1 > 969 > 13 > 3 > 5 > AAADcfB4PAAAAAAAAAAAAAAAAAAAASJAAAA0aMECAAAAAEjRQAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAAiAEGiIgdNzKGMRqicCMlwBUPuAfK6PyOoAABCAAQQADAAAYQADCAAAAAAAAAAA== > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one > (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one > InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 > VJJPUSNTGOMMGY-MRVIYFEKSA-N > 0.6 > 588.18429107 > C29H32O13 > 588.6 > CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O > C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O > 161 > 588.18429107 > 0 > 42 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 1 5 22 1 5 14 43 6 15 44 5 17 23 6 18 19 8 18 28 8 19 29 8 23 33 8 23 34 8 25 51 5 27 53 6 28 31 8 29 32 8 31 32 8 33 37 8 34 36 8 35 40 6 36 39 8 37 39 8 24 6 6 26 8 5 $$$$