63019 -OEChem-09011817213D 70 73 0 1 0 0 0 0 0999 V2000 2.1905 1.0391 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -2.3822 -1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8068 -1.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -1.2924 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6023 -0.6570 2.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 2.3815 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -3.3964 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 0.0610 -0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2879 1.1575 -0.6847 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7143 0.6927 -1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0858 -0.5039 -0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0537 0.8790 -0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4364 -1.1015 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -1.6303 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2911 2.3571 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.9713 -0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8110 2.2592 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 1.8562 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 1.4188 -1.0676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8770 -0.4405 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.2722 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 0.2457 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.6078 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -2.0425 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 2.6497 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 0.3503 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -1.1108 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 -1.9558 1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 -0.7489 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 1.8228 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 1.8908 2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 2.7316 3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -2.4897 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -2.5413 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 1.4417 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.3742 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.1024 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -0.7808 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -1.9373 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.3379 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 3.3047 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.3026 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 2.3808 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 3.1122 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 2.6416 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 2.3053 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 1.0428 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -1.3918 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -0.5815 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2644 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -2.6287 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -1.6846 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 -1.0304 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -2.9695 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -1.8035 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 3.3892 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 2.3794 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 3.1388 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 1.2270 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -1.8784 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -1.1960 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 -2.7663 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 2.3233 3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.8717 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 3.7600 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 2.7604 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 2.3203 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -2.4533 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 -3.4995 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 -1.7381 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB14643 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DALKLAYLIPSCQL-YPYQNWSCSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C > InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1 > DALKLAYLIPSCQL-YPYQNWSCSA-N > C27H36O7 > 472.578 > 472.246103499 > 5 > 70 > 50.864066292041315 > 1 > 1 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[2-(acetyloxy)acetyl]-10-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate > 2.92 > 3.142795688333333 > -4.87 > 1 > 4 > 0 > 15.675069866870018 > 14.80396018108694 > -2.851374881357338 > 106.97 > 125.97179999999997 > 7 > 1 > 6.37e-03 g/l > advantan > 0 $$$$