450510 -OEChem-10061700303D 74 77 0 1 0 0 0 0 0999 V2000 3.2023 -2.7765 0.2791 I 4 0 0 0 0 0 0 0 0 0 0 0 7.3510 1.8590 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -0.9937 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2207 -0.4546 0.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -0.5466 0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8302 0.2404 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3884 -0.8076 0.0829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4638 -0.1153 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.1436 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9578 -1.1530 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.1163 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -1.2698 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 0.0130 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.5092 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6000 -2.4805 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 0.3485 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.2585 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.2996 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.2377 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 0.6229 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 1.4703 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -1.2479 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 1.7454 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3070 -1.0617 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 0.2237 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7163 0.4212 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 1.8935 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 2.5307 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 2.7002 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 0.6173 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.6063 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.2982 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.2730 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 0.9186 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.4454 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.5774 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -2.1466 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -1.0913 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.6090 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -2.3059 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -0.6401 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -0.7029 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 0.9409 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -2.5965 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.8353 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -2.6581 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -3.1423 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 2.2132 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.0353 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.4738 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -1.3030 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -1.4114 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.8842 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -0.2923 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 0.6043 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 2.3133 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -1.7854 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -1.6973 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 2.7029 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 0.0180 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.3064 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.5985 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 0.7700 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 0.6513 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6773 2.0382 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 0.0134 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 -0.1604 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2066 1.9216 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 2.6792 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 3.5152 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6654 1.9152 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 2.8184 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7109 3.7064 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 2.2291 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 65 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 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 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 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 66 1 0 0 0 0 26 67 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 > DB13797 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FIOAEFCJGZJUPW-ODFYUTSGSA-N/SDF?record_type=3d > CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C[131I])[C@H]3CC[C@]12C > InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1/i28+4 > FIOAEFCJGZJUPW-ODFYUTSGSA-N > C27H45IO > 516.562 > 516.253165237 > 1 > 74 > 55.13845652308777 > 0 > 1 > 0 > 0 > (1S,2S,5S,10S,11S,14R,15R)-2-[(¹³¹I)iodomethyl]-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > 6.85 > 7.802482717 > -7.11 > 1 > 4 > 0 > 18.204245566013483 > -1.3972629894257018 > 20.23 > 133.67439999999996 > 6 > 0 > 3.97e-05 g/l > (1S,2S,5S,10S,11S,14R,15R)-2-[(¹³¹I)iodomethyl]-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > 1 $$$$