102232 -OEChem-09011815343D 69 72 0 1 0 0 0 0 0999 V2000 -3.9098 -1.7704 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 1.2576 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -1.5017 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.2951 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 2.4822 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -0.4678 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -0.9674 0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1186 0.4400 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3876 0.6146 -0.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1103 -0.7898 -0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1321 -0.4153 -0.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0816 1.3785 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.9905 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 0.6133 0.5207 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6235 -1.8596 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 2.0236 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -1.3391 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -0.2369 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.1729 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 1.0041 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.2669 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 1.1648 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1201 -2.0376 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1766 2.1800 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -1.0910 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 0.1230 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -3.0981 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1107 2.7686 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2035 -3.4279 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 3.7893 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 -0.0469 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8736 0.1853 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5725 -0.1860 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 0.5795 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 0.4342 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -0.8061 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -0.1817 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 2.3520 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.5464 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -3.0114 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -1.8464 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 0.5224 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -2.2193 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.5423 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 2.2133 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 2.7861 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -1.3399 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -0.6552 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -2.3454 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 3.0952 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 2.2823 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -2.2266 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.1153 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -1.9087 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 -2.7334 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -4.0014 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 1.9540 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 3.2482 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 -4.1960 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1069 -3.8011 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8463 -2.5417 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6779 3.3365 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5068 4.6209 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7224 4.1957 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -0.4212 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 1.2440 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4164 -1.2425 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6493 -0.0092 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1913 0.4089 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 24 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 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 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > DB14641 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONMZMZJEZHMWQL-REUUDLSRSA-N/SDF?record_type=3d > [H][C@]1(C[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)CC)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])OC(=O)CC)OC(=O)CC > InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1 > ONMZMZJEZHMWQL-REUUDLSRSA-N > C27H36O6 > 456.5711 > 456.251188884 > 3 > 69 > 52.331887167746984 > 1 > 0 > 0 > 1 > (1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl propanoate > 5.52 > 5.565282379000001 > -6.02 > 1 > 4 > 0 > -6.607518138670807 > 78.9 > 122.60139999999994 > 9 > 0 > 4.38e-04 g/l > (1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-2-yl propanoate > 0 $$$$