471002 -OEChem-05112410482D 81 84 0 1 0 0 0 0 0999 V2000 8.6500 -2.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 2.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 4.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 2.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.9504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.9851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6500 0.8116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -2.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -4.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5605 3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -3.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -4.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -4.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -4.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -4.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -4.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 1.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 2.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0219 4.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 4.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 3.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1241 4.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 64 1 0 0 0 0 18 2 1 1 0 0 0 2 74 1 0 0 0 0 3 23 2 0 0 0 0 4 28 2 0 0 0 0 5 33 2 0 0 0 0 6 37 1 0 0 0 0 6 81 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 6 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 1 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 6 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 6 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END > 471002 > 1 > 1070 > 7 > 3 > 6 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAoDQCAAAAAAgAAAACAEAAEgAFBIAAAAAUAAEwAAIEQPLzPDPgAAAAAAAAAAAAAQAACAAAYAADAAAAA== > (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid > (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid > (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid > (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid > (2R,6R)-2-methyl-4-oxidanylidene-6-[(5R,7S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-7,15-bis(oxidanyl)-3,11-bis(oxidanylidene)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid > (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-3,11-diketo-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid > InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 > DYOKDAQBNHPJFD-JNTBEZBXSA-N > 2.2 > 516.30870374 > C30H44O7 > 516.7 > CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O > C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O > 129 > 516.30870374 > 0 > 37 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 1 6 10 38 6 13 26 5 17 44 6 19 30 6 18 2 5 35 36 5 8 21 6 9 22 5 $$$$