91810647 -OEChem-10261720053D 61 66 0 1 0 0 0 0 0999 V2000 0.6222 -0.5351 -1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 -0.5535 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 3.2607 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 0.1980 -2.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 1.9613 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 -1.5675 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -1.1412 -0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -0.7344 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4072 0.3772 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 -0.4327 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0403 0.7813 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1281 -1.5806 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6059 -1.2858 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -1.2694 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3814 0.3019 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7102 1.7271 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.5429 0.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2130 1.4369 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -0.1222 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 1.0273 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -1.3488 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -2.0909 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 0.8511 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -2.1984 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.2572 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -0.2652 -1.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3638 -2.4481 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -0.0859 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -0.8787 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -1.2108 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 4.0265 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -0.0336 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 1.2867 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -2.5993 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -0.7819 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -2.2282 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 2.7732 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 1.5469 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 2.2907 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 1.1342 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 2.3439 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 0.6700 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 1.8461 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -0.7995 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.8451 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -2.1473 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -1.5168 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -3.0162 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 1.1389 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 1.7489 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -3.0564 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -1.6843 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -2.5853 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -1.0236 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -2.9220 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -3.1486 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 0.7491 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 0.9018 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 4.7920 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 4.5195 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 3.3833 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 58 1 0 0 0 0 5 25 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 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 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 21 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 19 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 28 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 30 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 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > DBMET01655 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TVCONGKEWSYBKD-NBACNWMZSA-N/SDF?record_type=3d > COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CC(O)C(=O)O2)[C@H]13 > InChI=1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1 > TVCONGKEWSYBKD-NBACNWMZSA-N > C24H30O7 > 430.497 > 430.199153306 > 5 > 61 > 44.6880825321733 > 1 > 1 > 0 > 1 > methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-4-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate > 1.63 > 1.3875529586666668 > -3.97 > 0 > 6 > 0 > 16.439081178406493 > 12.608566234312647 > -3.8447850589750816 > 102.43000000000002 > 108.12629999999997 > 2 > 1 > 4.64e-02 g/l > methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-4-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate > 0 $$$$