15052414 -OEChem-10051723113D 70 73 0 1 0 0 0 0 0999 V2000 5.1024 -0.4261 -0.0965 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -1.5614 -1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.1627 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -2.8194 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2324 2.3428 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 2.1295 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -1.1758 0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9909 -1.8607 -0.3127 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2977 -1.3231 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4036 0.2057 -0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3614 -1.9904 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1851 0.3226 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 0.8394 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1166 0.9869 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6757 -3.3485 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -3.4438 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -2.0716 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.3691 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -0.0254 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 -1.5094 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 2.2732 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 0.9254 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -1.8403 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 2.8493 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0315 0.4638 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 1.9227 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -0.4336 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 1.3187 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 1.7355 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5152 1.2296 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 3.2758 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 1.2148 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -1.6584 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -1.4843 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 0.2701 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.4570 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 0.8712 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 1.9914 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -3.9550 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -3.7158 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -4.0636 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -3.9475 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -3.1344 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.0163 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 -1.1225 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.4013 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -0.7357 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -1.6986 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 -2.0570 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 2.2576 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 2.9600 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -0.0009 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.7419 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 1.1195 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -2.1885 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 3.8140 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 3.0110 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.7015 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8289 -0.1818 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 0.0588 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 0.1294 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 1.5216 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5201 1.6392 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 0.1385 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 3.6938 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 3.7038 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0222 3.6228 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 0.1224 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7357 1.6126 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 1.5067 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 55 1 0 0 0 0 3 14 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 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 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 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 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > DBSALT001131 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BISFDZNIUZIKJD-XDANTLIUSA-N/SDF?record_type=3d > CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C > InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1 > BISFDZNIUZIKJD-XDANTLIUSA-N > C26H38O5S > 462.65 > 462.243995498 > 5 > 70 > 51.86300551506012 > 1 > 2 > 0 > 1 > (1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 3.31 > 3.9591238863333347 > -4.55 > 0 > 4 > 0 > 14.889042880148995 > 12.657642672962407 > -2.846863655715528 > 91.67 > 126.69719999999995 > 5 > 1 > 1.31e-02 g/l > (1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 0 $$$$