Mrv1652307042107533D 120124 0 0 0 0 999 V2000 7.9485 1.2472 4.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 0.9958 2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5290 2.2839 2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9609 0.4936 1.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9326 1.5618 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5253 1.6504 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6229 0.2932 -0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9740 -0.5918 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 0.2641 -2.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6549 0.6018 -2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -0.0642 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -1.1298 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 0.4666 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -0.2138 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -0.1399 -0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8502 0.8482 -1.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2257 2.1927 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 3.1745 -1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 2.5236 -2.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.7057 -2.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3207 0.8809 -1.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7826 1.7095 -2.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.2900 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2996 1.1103 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 1.7138 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 2.6080 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 1.3618 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 0.4432 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4944 0.0360 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5648 -1.4365 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4760 -2.2484 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4431 -3.7178 -0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3660 -4.0111 -1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5726 -1.7901 1.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5032 -0.3242 1.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0613 0.1990 1.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1830 1.6157 1.7781 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9181 2.3944 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8143 1.5893 3.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5978 2.0994 -1.9291 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5185 3.4668 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -0.5144 -1.9774 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8066 -1.4996 -2.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7458 -1.5362 -1.2244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2987 -2.1853 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2485 -2.3649 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -3.6169 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 -0.1794 -0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8915 0.1964 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 1.1814 -2.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 -0.5152 -2.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 -1.0995 -1.5009 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6832 -1.4306 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4664 -2.5287 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3470 -3.0692 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2473 -2.9701 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7628 -0.9157 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 0.1862 0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6521 1.4707 4.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.3205 4.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 2.0695 3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5912 0.2233 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3661 2.6810 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 3.1088 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 2.1592 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 -0.4604 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 1.4140 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 2.5851 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 1.9215 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0526 2.4269 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.1058 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 -0.7835 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 0.9651 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -1.1208 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.0653 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 0.5521 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 2.3220 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.4143 -3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 1.4462 -3.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.6372 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 2.3610 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3664 -0.0625 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2426 0.5263 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7968 -1.8719 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3308 -4.2877 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3839 -4.0321 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 -4.0880 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5727 -2.3095 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5352 -2.0588 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1366 0.0364 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9033 0.1763 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 -0.4427 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8928 2.2037 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9958 1.8106 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 3.2451 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8892 2.9406 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9044 1.7754 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3951 2.4064 3.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6716 0.5958 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6137 1.7521 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1821 2.0694 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 3.5838 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -0.9328 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -0.4784 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -2.5050 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -1.3504 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -2.1802 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -1.6704 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -2.8445 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -1.4044 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.0289 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -4.2942 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -4.0073 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -3.6610 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 -1.3206 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -1.9974 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9028 -0.3553 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8806 -3.5779 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7613 -1.4064 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 1.0809 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 27 40 1 0 0 0 0 40 41 1 0 0 0 0 21 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 53 57 2 0 0 0 0 57 58 1 0 0 0 0 58 4 1 0 0 0 0 20 13 1 0 0 0 0 36 29 1 0 0 0 0 58 48 1 0 0 0 0 44 15 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 1 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 4 66 1 1 0 0 0 5 67 1 0 0 0 0 5 68 1 0 0 0 0 6 69 1 0 0 0 0 6 70 1 0 0 0 0 8 71 1 0 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 14 74 1 0 0 0 0 15 75 1 1 0 0 0 16 76 1 6 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 22 79 1 0 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 6 0 0 0 30 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 92 1 1 0 0 0 37 93 1 6 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 41102 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 44107 1 6 0 0 0 45108 1 1 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 48115 1 1 0 0 0 52116 1 0 0 0 0 52117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 0 0 0 0 58120 1 6 0 0 0 M END > NP0020724 > NP-MRD > [H]OC(=O)C1=C([H])[C@@]2([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C1=C([H])[C@@]3([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C(=C(/[H])[C@@]1([H])C([H])=C(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-28(18-46)39(49)57-21-43(53)12-10-33(25(5)6)35-16-30(20-56-42(52)37(35)43)40(50)58-22-44(54)11-9-32(24(3)4)34-15-29(38(47)48)19-55-41(51)36(34)44/h13-16,23-25,27,31-37,45-46,53-54H,7-12,17-22H2,1-6H3,(H,47,48)/b28-14+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1 > IPTXEURWLQCBFO-PQBHEWIPSA-N > C44H62O14 > 814.966 > 814.413956676 > 10 > 120 > 86.17510075922439 > 0 > 5 > 0 > 0 > (5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-(propan-2-yl)cyclohex-2-en-1-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid > 2.92 > 4.140028913666667 > -5.15 > 1 > 5 > -1 > 13.176907536904679 > 4.136948969098548 > -1.9698261132106598 > 223.42 > 212.91500000000013 > 15 > 0 > 5.74e-03 g/l > (5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropylcyclohex-2-en-1-yl]prop-2-enoyl]oxy}methyl)-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid > 0 > NP0020724 > Trivirensol D $$$$