5284538 -OEChem-08212010253D 69 74 0 1 0 0 0 0 0999 V2000 -2.6124 -0.1889 -0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 0.3050 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -3.1707 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 2.1369 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.8091 -0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -0.7151 0.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1503 -0.9468 1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4180 -1.3431 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9408 -0.9431 -0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3248 -0.6170 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -0.8886 1.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1978 -1.7578 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -1.9331 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -1.1171 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7010 0.1086 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -3.2383 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 0.0085 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -0.0113 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -2.3669 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 0.7872 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3192 -1.0288 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -2.5016 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 0.3863 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 1.0457 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -2.3613 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.9714 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.1114 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 1.2426 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 2.9785 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 2.4570 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 4.1918 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 3.6702 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 4.5376 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 0.2491 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -1.9197 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 0.0569 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.3865 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 0.3597 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -1.6004 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.8006 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -2.5406 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -2.9656 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -1.7885 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 0.0109 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1142 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.9791 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -3.5435 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -3.3382 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.9302 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.8163 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.6722 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.4195 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -3.3059 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -2.5524 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -2.7402 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.8285 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 0.3762 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.8301 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -1.5491 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -2.2662 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -3.3101 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 0.0345 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 1.7183 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 1.2726 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 2.7354 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 1.8029 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 4.8682 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 3.9406 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 5.4825 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 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 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > DB15775 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHBKIEXBQNRDNL-FVCOMRFXSA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3O[C@](C)(O[C@@]3(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C1=CC=CC=C1 > InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 > AHBKIEXBQNRDNL-FVCOMRFXSA-N > C29H36O4 > 448.603 > 448.261359639 > 4 > 69 > -1.4883614692855868e-11 > 50.33262935249488 > 1 > 0 > 0 > 0 > (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one > 5.20 > 5.739417648000001 > -6.10 > 0 > 0 > 6 > 0 > 18.58180176133495 > 17.625219336006356 > -4.058510073688327 > 52.6 > 127.3722 > 2 > 0 > 3.57e-04 g/l > unii-71TH42O2CQ > 0 $$$$