Mrv1652304282201142D 27 33 0 0 1 0 999 V2000 4.7311 2.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3064 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 0.7924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7070 1.3836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9314 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 1.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6828 0.3871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2582 -0.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0579 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 0.1845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3078 0.7758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5322 1.5697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3319 1.7723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1316 1.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 1.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 1.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 3.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 6 0 0 0 8 11 1 6 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 6 0 0 0 7 16 1 6 0 0 0 14 17 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 12 21 1 6 0 0 0 5 22 1 6 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 1 27 1 6 0 0 0 M END > NP0052058 > NP-MRD > CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C([C@@H](O)C[C@]13C)C(=O)OC4)[C@@H]2O > InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 > PUJWFVBVNFXCHZ-SQEQANQOSA-N > C20H24O7 > 376.405 > 376.152203113 > 6 > 51 > 38.050641494860514 > 1 > 2 > 0 > 1 > (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one > 0.49 > 0.0968614916666677 > -2.06 > 0 > 7 > 0 > 13.10349505378095 > 12.466694003362317 > -3.1129241889840973 > 104.35000000000001 > 88.77609999999999 > 1 > 1 > 3.27e+00 g/l > (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one > 0 > NP0052058 > Tripdiolide $$$$