387397 -OEChem-05082405202D 74 77 0 1 0 0 0 0 0999 V2000 4.7950 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -3.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 4.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 2.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 -1.3776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3393 -0.0728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3393 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.8844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5271 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.9260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6500 0.8777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7587 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -4.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.1912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5855 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 3.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9518 0.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -3.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -3.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 2.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -5.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -4.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.6541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 2.1218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3929 0.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1922 1.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0219 4.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 4.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 3.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1241 4.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 27 2 0 0 0 0 4 34 1 0 0 0 0 4 74 1 0 0 0 0 5 34 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 6 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > 387397 > 1 > 989 > 5 > 1 > 6 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADwSAgAACCAAAAgCIAoDSCAAAAAAgAAAACAEAAEgAABIAAQAAQAAEwAAIAQOIyuCvgAAAAAAAAAAAAAQAACAAAQAACAAAAA== > 2-methyl-3-methylene-6-[(4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid > 2-methyl-3-methylene-6-[(4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid > 2-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid > 2-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid > 2-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-tris(oxidanylidene)-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid > 2-methyl-3-[3-[(4S)-3,7,11-triketo-4,10,13-trimethyl-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]but-3-enoic acid > InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,28?,29?/m0/s1 > DVORYMAGXQGBQK-BQPMOXFZSA-N > 5.3 > 468.28757437 > C29H40O5 > 468.6 > CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C > C[C@H]1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C > 88.5 > 468.28757437 > 0 > 34 > 1 > 7 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 23 3 15 19 3 16 26 3 22 28 6 31 33 3 6 17 3 7 9 3 8 10 3 $$$$