64971 -OEChem-05072406552D 81 85 0 1 0 0 0 0 0999 V2000 2.5357 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.1372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8228 0.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 0.3836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0329 1.9113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3599 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4911 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 1.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8604 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0252 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 2.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2534 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 2.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 1 0 0 0 1 75 1 0 0 0 0 2 28 1 0 0 0 0 2 79 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 1 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 6 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 1 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 1 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 6 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 6 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 1 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 6 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 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 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 64971 > 1 > 861 > 3 > 2 > 2 > AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgCIAgDSCAAAAAAgAAAAAAEAAAgAEBIAAQAAQAAEgAAAAAGIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA== > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid > InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 > QGJZLNKBHJESQX-FZFNOLFKSA-N > 8.2 > 456.36034539 > C30H48O3 > 456.7 > CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O > CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O > 57.5 > 456.36034539 > 0 > 33 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 26 1 5 10 37 6 11 28 5 19 31 6 4 21 5 5 22 6 6 34 6 7 35 5 8 25 5 9 36 6 $$$$