5311505 -OEChem-10051722503D 72 76 0 1 0 0 0 0 0999 V2000 4.4170 -1.9425 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 1.8542 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 -3.9441 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 5.0336 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -1.0348 -0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6022 -2.0253 0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6413 -0.8375 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2188 -1.6585 1.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3300 0.2870 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 -2.0820 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -0.9171 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 0.0916 -0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7426 -1.0940 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -1.6587 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 0.4399 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -2.8810 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.5904 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -2.7577 2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.4107 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -2.6131 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 0.5566 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -1.1208 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -3.3678 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -2.2957 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 2.0819 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 1.9318 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 1.8087 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -3.2433 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 3.2874 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 3.1372 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 3.8150 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 5.4224 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 5.9060 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -3.0291 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -0.8626 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.9752 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 0.7901 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -3.0292 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -2.0307 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 0.0012 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -1.1350 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 -0.1366 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -0.9884 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -2.6165 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -1.8722 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 0.4466 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.3282 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -2.9872 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -3.8062 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -1.8841 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -3.6397 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.8149 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 0.5961 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -0.3172 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -0.4860 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -0.5223 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -4.1069 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -2.8589 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -1.9192 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 1.6900 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 1.4189 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 1.7972 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 2.7108 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 3.7965 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 3.5134 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 2.6612 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 6.1920 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 4.5747 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 5.8353 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 5.9769 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 5.5504 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 6.9255 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 27 1 0 0 0 0 2 66 1 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 30 2 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > DB12637 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEXUMDBQLIVNHZ-YOUGDJEHSA-N/SDF?record_type=3d > CN(C)C1=CC=C(C=C1)[C@H]1C[C@]2(C)[C@@H](CC[C@]2(O)CCCO)[C@@H]2CCC3=CC(=O)CCC3=C12 > InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1 > IEXUMDBQLIVNHZ-YOUGDJEHSA-N > C29H39NO3 > 449.635 > 449.29299412 > 4 > 72 > 52.993126907057686 > 1 > 2 > 0 > 0 > (10S,11S,14S,15R,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-14-(3-hydroxypropyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 4.63 > 3.9559949109999977 > -4.77 > 0 > 5 > 0 > 15.985883780521736 > 14.34394305091918 > 4.889633400050315 > 60.77 > 135.30219999999997 > 5 > 1 > 7.59e-03 g/l > (10S,11S,14S,15R,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-14-(3-hydroxypropyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 0 $$$$