122199251 OpenBabel05082101102D 60 65 0 0 1 0 0 0 0 0999 V2000 3.3022 -0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6764 -0.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -4.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.1272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0345 0.3728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1684 1.8728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0345 1.3728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3024 0.3728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1524 -1.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3024 1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.8446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9445 -0.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7715 2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 3.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -2.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5366 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 1.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 1.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 -0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 2.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 3.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -2.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -3.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 4.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 4.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 0.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 28 1 0 0 0 0 3 24 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 1 1 6 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 6 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 1 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 2 1 1 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M ISO 3 58 2 59 2 60 2 M END > 122199251 > 1 > 907 > 6 > 0 > 2 > AAADceB4OAAAAAAAAAAAAAAAEgAAAaIAAAAwYIAABIAAAGDAAAAAGgAAAAAAD1SggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQPK7PzPgAAAAAAAAADAAAYAADAAAYAADAAAAA== > trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxo-spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-tetrahydrofuran]-9-carboxylate > (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxo-9-spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]carboxylic acid trideuteriomethyl ester > trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate > trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate > trideuteriomethyl (1R,2S,9R,14R,15S,17S)-2,15-dimethyl-5,5'-bis(oxidanylidene)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate > (1R,2S,9R,14R,15S,17S)-5,5'-diketo-2,15-dimethyl-spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-tetrahydrofuran]-9-carboxylic acid trideuteriomethyl ester > InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16?,17+,19?,21+,22+,23-,24-/m1/s1/i3D3 > JUKPWJGBANNWMW-NJQGUURESA-N > 1.4 > 417.223069 > C24H30O6 > 417.5 > CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC > [2H]C([2H])([2H])OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@]34C1C5CC[C@]6([C@]5(C[C@@H]3O4)C)CCC(=O)O6)C > 82.2 > 417.223069 > 0 > 30 > 6 > 2 > 0 > 0 > 3 > 1 > -1 > 1 5 255 > 7 1 6 10 16 3 11 33 6 12 23 5 14 2 5 8 15 3 9 20 5 $$$$