441893 -OEChem-09142012393D 73 78 0 1 0 0 0 0 0999 V2000 3.5114 0.9105 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.3061 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -2.4619 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9618 0.9988 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.8620 -0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0143 0.5037 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0298 -0.7495 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4028 0.7405 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3572 0.7583 0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3537 -0.3892 0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1215 1.4832 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.9399 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4058 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7460 -1.8099 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -0.2041 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2906 -0.2931 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6403 -1.0709 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.1107 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.2732 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -1.0730 0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6331 -2.7200 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -0.4395 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 2.2757 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.6077 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 1.5865 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -0.7437 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.7355 0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3854 0.6198 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.6160 0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9540 0.7316 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 1.7323 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 0.5270 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.0487 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.7441 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 1.1232 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.2506 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 1.6650 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 2.4546 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.8636 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -2.9403 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.6211 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -2.1323 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -2.5338 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.3692 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -2.0868 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -0.9507 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.8959 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 2.2820 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.9304 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -3.1406 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -2.5951 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -3.4534 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -0.3500 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -1.4275 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 3.2950 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.0216 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.6646 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.4512 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 2.6464 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 1.4270 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -1.3401 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 -1.0627 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 1.0026 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 0.4254 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 1.6071 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -0.3479 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 0.6320 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 1.7065 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -2.9574 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8447 1.6295 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 2.7178 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 1.7029 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 1.9453 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 M END > DB15830 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QMQIQBOGXYYATH-IDABPMKMSA-N/SDF?record_type=3d > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 > InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 > QMQIQBOGXYYATH-IDABPMKMSA-N > C27H42O4 > 430.629 > 430.308309832 > 4 > 73 > -3.998385112537449e-08 > 51.72637040614343 > 1 > 2 > 0 > 0 > (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol > 3.08 > 3.623700380999998 > -4.72 > 0 > 0 > 6 > 0 > 15.318872264595267 > 14.449436263710373 > -2.7501835276837 > 58.92 > 121.73779999999998 > 0 > 1 > 8.21e-03 g/l > unii-71TH42O2CQ > 0 $$$$