Mrv1652309092221592D 51 55 0 0 1 0 999 V2000 4.1650 2.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 1.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 2.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 1.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8298 1.5673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7038 2.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 2.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 3.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.8674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9888 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 0.0746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3355 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.7540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1007 0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3272 2.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2763 2.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 3.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 2.2931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5055 3.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 4.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 4.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 4.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 5.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 6.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 5.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 4.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 1.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2131 1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 3.5443 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 6 0 0 0 23 26 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 31 28 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 6 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 31 47 1 0 0 0 0 26 47 1 0 0 0 0 47 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 M END > NP0289683 > NP-MRD > CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1 > InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(49-32(42)24-14-10-8-11-15-24)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(46-21(2)39)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 > VLDOGFDAFSEYTM-YFNVFCEMSA-N > C37H42O14 > 710.729 > 710.257456032 > 8 > 93 > 71.25371879441396 > 0 > 1 > 0 > 0 > (1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate > 2.818270600333333 > 1 > 5 > 0 > 13.66862483787127 > -3.381143495915105 > 187.26 > 172.69009999999997 > 15 > 0 > (1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate > 0 > NP0289683 > (1s,2s,4s,5r,6s,7r,8s,9r,12r)-5,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate $$$$