11541511 -OEChem-10051722543D 89 94 0 1 0 0 0 0 0999 V2000 3.4418 0.8062 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -2.0349 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 0.4542 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 1.6597 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.6517 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -4.0540 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.9604 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2471 0.7985 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4261 -0.9642 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 0.3440 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3605 0.7497 0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 0.9345 -0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5963 0.6050 -0.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9016 1.1431 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4319 1.1014 0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9317 0.0721 -1.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8168 0.6915 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 1.2102 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.1754 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.0045 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.3389 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8787 -0.1152 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.2429 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 2.4417 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.1813 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.6115 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.4304 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 0.2221 -0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1102 0.5573 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.4414 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 0.2813 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -3.3990 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 0.9824 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.3492 0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8852 0.3480 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -3.9957 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 0.3622 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1256 -1.6456 -0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3912 -1.0373 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3545 -3.0883 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2688 2.2120 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.8180 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -0.4756 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.9855 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 0.0087 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 1.1709 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.3757 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.9750 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 2.3014 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -1.6508 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.6726 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -1.0075 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.5393 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -1.8969 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -0.2216 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.0352 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 0.4162 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.8145 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 3.0228 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 2.8219 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 2.6769 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 2.2059 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 1.0167 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 3.0138 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 2.7090 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 3.2625 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.2803 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.4237 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.8177 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 1.7481 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.4068 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9622 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -0.3001 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -0.5112 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 1.3680 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -0.1787 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -5.0848 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -3.6321 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -3.7380 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 1.0417 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8187 -1.0748 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7616 -1.6736 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -3.5112 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1351 -3.1592 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6364 -3.7174 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1050 -0.4143 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1914 2.4886 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2746 2.6957 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4284 2.5739 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 70 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 39 1 0 0 0 0 9 86 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 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 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 M END > DB12843 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JLPDBLFIVFSOCC-XYXFTTADSA-N/SDF?record_type=3d > CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O > InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 > JLPDBLFIVFSOCC-XYXFTTADSA-N > C32H48O9 > 576.727 > 576.329833126 > 7 > 89 > 63.195266077848814 > 1 > 2 > 0 > 0 > (1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate > 2.10 > 2.9467600819999995 > -5.28 > 1 > 6 > -1 > 13.159280547521593 > 6.819477159430852 > -3.203886689169476 > 120.75000000000001 > 148.45109999999997 > 6 > 0 > 2.99e-03 g/l > (1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate > 0 $$$$