115196 -OEChem-04242420422D 82 85 0 1 0 0 0 0 0999 V2000 7.7890 3.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6706 0.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1264 2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2229 4.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -3.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 0.1303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5184 1.1696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3880 1.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2890 1.3091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6262 -0.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1900 1.7430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5268 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -1.2217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4125 2.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6553 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9425 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9674 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4030 3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9402 1.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4174 -1.4931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1720 2.3377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7890 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 -2.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2087 -2.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9625 -3.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 2.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0526 2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 0.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -0.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -0.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9619 -0.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 1.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6436 -0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9816 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 0.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6568 3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -1.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2739 -0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 2.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4435 0.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2197 0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8295 0.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 3.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 3.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 0.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -1.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3065 2.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -2.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -2.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2638 0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 -0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2621 3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -4.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -3.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -1.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -2.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -3.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -4.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -4.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -4.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -4.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 24 2 1 6 0 0 0 2 68 1 0 0 0 0 25 3 1 6 0 0 0 3 70 1 0 0 0 0 26 4 1 6 0 0 0 4 71 1 0 0 0 0 5 27 2 0 0 0 0 29 6 1 6 0 0 0 6 73 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 1 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 6 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 1 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 6 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 1 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 6 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 6 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 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 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 6 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > 115196 > 1 > 755 > 6 > 4 > 5 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAABIAAAGAAAAAAGgAACAAADxSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAEAAABAAHK7PzPgAAAAAAAAADAAAYAACCAAQAACAAAAA== > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-2,16-dimethyl-4,5-bis(oxidanyl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one > InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 > IXVMHGVQKLDRKH-KNBKMWSGSA-N > 4.8 > 480.34508925 > C28H48O6 > 480.7 > CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O > C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O > 107 > 480.34508925 > 0 > 34 > 13 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 37 6 11 38 6 12 22 5 17 28 6 18 48 6 24 2 6 25 3 6 30 32 6 26 4 6 29 6 6 7 19 5 8 35 6 9 36 5 $$$$