5273648 -OEChem-07201812003D 82 86 0 1 0 0 0 0 0999 V2000 -6.0745 1.6743 0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -3.3875 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.7714 0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3355 0.5903 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8726 0.7511 0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8140 -0.8445 -0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6368 -0.5266 -0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5395 -1.9450 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.8179 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -0.4861 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 1.7730 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 0.4066 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 1.9976 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.1714 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 1.7184 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -0.9921 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3665 -0.8950 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 0.3345 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 0.9477 -0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0710 1.0172 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -2.1169 -0.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8061 1.7908 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.8568 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 1.5413 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -0.8423 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.0369 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 -1.4188 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 1.6920 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 0.3902 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -1.3973 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 2.0358 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 2.8458 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 0.6238 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -0.5547 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -2.8995 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -2.0210 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -2.6957 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -1.8687 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 1.7932 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 2.7261 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 2.3164 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 2.8591 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -3.0182 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.4433 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.5972 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.8673 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -0.6447 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -1.9205 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -0.2526 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7209 0.8714 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.6972 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 1.4959 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 0.1078 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -1.9599 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 2.7783 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 1.3198 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -1.7960 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -0.0476 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -0.7496 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 2.4867 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 1.4363 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.8082 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -1.7267 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -0.9732 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -2.0914 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 -0.4847 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -2.4552 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -1.4267 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 -1.0894 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.2596 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 0.4523 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.5056 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -2.3472 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -0.6580 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 2.5299 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -3.4079 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.2745 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 2.9860 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 2.1355 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 3.7945 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 2.6593 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 2.9740 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 75 1 0 0 0 0 2 21 1 0 0 0 0 2 76 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 30 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 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 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 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 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 32 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 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > DB14555 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RTLXJEJRLWILSU-GWNGJUQLSA-N/SDF?record_type=3d > [H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C > InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 > RTLXJEJRLWILSU-GWNGJUQLSA-N > C30H50O2 > 442.728 > 442.38108085 > 2 > 82 > 54.72720758866692 > 1 > 2 > 0 > 0 > (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol > 6.33 > 6.128671942666669 > -5.24 > 0 > 5 > 0 > 19.489433389333936 > -0.29632545105490393 > 40.46 > 133.1562 > 0 > 0 > 2.53e-03 g/l > (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol > 0 $$$$