3086007 -OEChem-06281817543D 84 87 0 1 0 0 0 0 0999 V2000 7.6126 0.9611 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 2.1053 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.8871 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2434 -0.9755 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8641 0.4799 0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3861 0.6648 -0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0952 0.2572 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1717 -0.6043 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0973 -2.0675 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.7069 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.0552 0.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2152 -2.0976 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 1.5660 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.9118 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.5248 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -1.5852 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 1.9116 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.9734 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.1082 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 0.9129 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 0.7787 0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6016 0.7030 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4931 2.0338 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.6097 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -1.7163 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 0.3543 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 0.4008 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 1.1226 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 0.7789 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 -0.1603 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6211 -0.4561 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1297 -1.0048 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 0.4387 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.2846 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -0.6394 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -3.0095 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.1835 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 1.8832 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 2.6150 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.2050 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -3.0614 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -2.2594 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.6281 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 2.4284 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.7814 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -1.9772 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.9328 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -2.0273 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.8798 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 2.8331 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.0519 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -1.8748 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -0.1127 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -1.0657 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -2.0762 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.3279 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.5782 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.0029 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 1.4010 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 0.6920 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 2.2837 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 2.8882 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -1.4684 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -0.7335 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 0.2873 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.7747 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.6339 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 -2.6735 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -0.7206 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 0.5781 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.9116 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 0.8156 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -0.6570 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.3535 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 2.5893 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 0.9496 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 2.2024 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6498 1.3583 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6236 -1.4906 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 0.1991 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4864 -0.3087 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -0.9639 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8257 -0.7042 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 -2.0582 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 74 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 30 2 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > DB14152 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NLHQJXWYMZLQJY-SWIZOJJJSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2(C)C1([H])CC[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C > InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1 > NLHQJXWYMZLQJY-SWIZOJJJSA-N > C30H52O2 > 444.744 > 444.396730914 > 2 > 84 > 55.91228507299693 > 1 > 2 > 0 > 0 > (1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol > 6.39 > 6.840702601999999 > -6.39 > 0 > 4 > 0 > 19.48943339017772 > -0.2623169539299025 > 40.46 > 135.64339999999996 > 4 > 0 > 1.82e-04 g/l > (1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol > 0 $$$$