Mrv1652304282201122D 41 46 0 0 1 0 999 V2000 0.3141 -0.6393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2778 0.0105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2352 0.8720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4675 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 0.2735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9332 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -0.2682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2363 -1.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5836 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -1.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2612 -2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 2.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 3.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 3.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 4.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 5.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -0.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0093 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5719 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 0.4889 0.0000 O 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 1 7 1 6 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 1 0 0 0 10 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 6 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 1 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 2 41 1 6 0 0 0 M END > NP0052018 > NP-MRD > C[C@@H]1C[C@@H]2[C@@H]([C@H]3C=C(COC(=O)C4=CC=CC=C4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@]14C3=O)C2(C)C > InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24-,25-,26-,27-,29+,33-,34+/m1/s1 > GIMKEHNOTHXONN-ISOUIWOESA-N > C34H36O7 > 556.655 > 556.246103499 > 5 > 77 > 60.45471815463742 > 0 > 2 > 0 > 0 > [(1R,4S,5S,6R,9R,10S,12R,14R)-4-(benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl benzoate > 4.05 > 5.2832677236666665 > -5.60 > 1 > 6 > 0 > 13.856263326553663 > 12.126083498630402 > -3.5646733461290454 > 110.13000000000001 > 153.67089999999996 > 7 > 0 > 1.40e-03 g/l > [(1R,4S,5S,6R,9R,10S,12R,14R)-4-(benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl benzoate > 0 > NP0052018 > (+)-Ingenol 3,20-dibenzoate $$$$