5311066 -OEChem-12131800203D 62 66 0 1 0 0 0 0 0999 V2000 -2.7093 0.6908 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 2.2090 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -2.8091 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -1.2681 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -2.4360 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 1.1633 -1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.7048 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4967 0.5422 0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9494 0.2210 1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6976 -0.0250 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 -0.4701 -0.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8255 1.0474 1.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3999 1.3056 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -1.3777 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.6824 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2002 -0.7234 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6851 1.5065 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -1.7104 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 1.2685 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.9692 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -0.9818 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 0.6106 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -1.7721 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -1.2418 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -1.5659 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 3.0598 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 1.9927 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 1.2114 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.6473 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.6180 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 1.1779 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -0.4554 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 0.2716 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 0.7891 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 0.8992 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 2.3722 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.7266 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -2.3081 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -1.9808 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 1.9202 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 2.2690 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -2.0161 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -1.3036 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -2.6238 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.6395 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 2.2281 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -1.7429 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -1.6138 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -2.7957 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -2.1867 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -3.5518 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -2.1452 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.7863 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 4.0537 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 3.0617 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 2.9003 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 1.7497 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 1.2635 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 2.9723 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 2.1614 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 -1.0817 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -1.9003 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 62 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB01260 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WBGKWQHBNHJJPZ-LECWWXJVSA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 > WBGKWQHBNHJJPZ-LECWWXJVSA-N > C24H32O6 > 416.5073 > 416.219888756 > 6 > 62 > 44.58724881534073 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 2.31 > 1.9005109329999987 > -3.85 > 0 > 5 > 0 > 14.912841113736107 > 13.747488377180868 > -2.8514154595284635 > 93.06 > 112.06179999999999 > 2 > 1 > 5.94e-02 g/l > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$