10577938 -OEChem-10061700133D 76 79 0 1 0 0 0 0 0999 V2000 0.6303 -0.9848 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 1.0959 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.8487 1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.0434 0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -3.1021 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 2.2212 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 2.9477 2.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 -0.4369 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 0.4401 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6698 -1.0351 -0.7534 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1355 1.5407 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -0.2624 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.7891 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -1.4308 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 0.2008 -0.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0624 -1.1631 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9974 1.8782 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6107 -1.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1624 -1.7798 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -0.7145 -2.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 1.2364 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3323 -1.9901 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.3091 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -2.1370 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -0.7550 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -2.4279 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.5840 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.1183 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.3961 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 2.6845 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -1.9892 3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 0.5756 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 3.2507 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 0.7454 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.3309 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 -0.0253 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.1014 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -0.9485 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 0.7512 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -1.6811 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 1.3138 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 2.4359 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.0030 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.5277 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -1.1869 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 -0.0076 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 -0.9092 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4511 -1.7310 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 -1.2141 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 0.0044 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 1.0283 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 2.6657 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 1.3778 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -2.0255 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -2.6902 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -0.8971 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.6955 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 0.1261 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -1.1807 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -1.5243 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -1.9588 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -3.5132 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -2.1811 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 4.3141 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 3.9425 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -1.8314 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.1597 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.9112 3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 3.8235 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 2.4413 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 3.9199 3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 1.4590 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -0.4277 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 0.0940 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -1.8091 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -1.5459 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 22 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > DB11260 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPYYWXPAHJBKJX-VWSFRBHVSA-N/SDF?record_type=3d > C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C > InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1 > JPYYWXPAHJBKJX-VWSFRBHVSA-N > C31H38O7 > 522.638 > 522.261753564 > 4 > 76 > 55.45801221354876 > 0 > 0 > 0 > 0 > (1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadec-3-en-13-yl benzoate > 3.91 > 5.709693758999999 > -6.16 > 1 > 4 > 0 > -5.549542078183968 > 95.97000000000003 > 141.4675 > 7 > 0 > 3.63e-04 g/l > (1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadec-3-en-13-yl benzoate > 0 $$$$