656666 -OEChem-10061700233D 74 77 0 1 0 0 0 0 0999 V2000 3.2789 -4.4296 0.2396 I 4 0 0 0 0 0 0 0 0 0 0 0 7.4052 1.6630 0.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -0.0458 -1.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2004 -0.8210 0.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3227 -0.7254 -0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3770 -0.3827 -0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7338 0.7685 0.1382 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5302 1.4364 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -2.1913 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.8860 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 1.6437 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -1.5497 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 -0.0630 -1.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5543 -0.5384 -2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 0.9371 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -1.4846 0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0710 -0.0843 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 2.3265 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -0.4148 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 0.1011 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 1.4251 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -2.4874 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 2.4146 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 1.5584 0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3370 0.2562 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 -0.1900 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.5371 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 2.0570 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 0.1691 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -0.3689 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.1000 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 0.1698 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.1218 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 1.8474 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.0499 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -2.6978 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -2.8480 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 -2.5259 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -2.1011 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.4484 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 2.7054 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -2.5441 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -1.0993 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2403 -0.6443 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.5783 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 0.0644 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.4808 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -1.7831 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 2.7172 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 2.9908 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -0.1658 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -1.5026 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -0.4483 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 -0.3507 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 1.7329 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 1.6320 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.0703 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 2.0914 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 3.4583 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 -2.5327 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.1803 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.9246 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 0.0264 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 1.3396 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 -1.2732 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4407 -0.0045 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 1.3489 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2669 0.1900 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2675 2.4911 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 2.5216 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 2.3386 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 0.5916 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 0.5545 3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.9173 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 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 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M ISO 1 1 131 M END > DB13487 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJHZPCLORSPENH-DRTKWHMQSA-N/SDF?record_type=3d > CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C > InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4 > QJHZPCLORSPENH-DRTKWHMQSA-N > C27H45IO > 516.562 > 516.253165237 > 1 > 74 > 55.61035635733032 > 0 > 1 > 0 > 0 > (1S,5S,8R,10S,11S,14R,15R)-8-[(¹³¹I)iodomethyl]-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-ol > 6.89 > 7.667843138666669 > -6.64 > 1 > 4 > 0 > 18.19430885928255 > -1.4016093049498117 > 20.23 > 133.55829999999997 > 6 > 0 > 1.17e-04 g/l > (1S,5S,8R,10S,11S,14R,15R)-8-[(¹³¹I)iodomethyl]-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-ol > 1 $$$$