Mrv1652309122212562D 51 55 0 0 1 0 999 V2000 4.4367 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 2.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 1.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 2.0927 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 2.6182 2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 3.8967 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 3.0055 0.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -1.3078 0.0000 O 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 1.3801 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -0.6591 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 -1.3981 -0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 0.7774 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 -1.2695 2.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 2.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 1.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 3.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 3.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 4.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 4.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 4.1298 0.0000 C 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 0.6736 3.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 4.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 4.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 5.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 6.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 5.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 4.7251 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 0.2984 1.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 2.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 3.5111 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 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 23 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 27 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 26 47 1 0 0 0 0 21 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 > NP0327925 > 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(=O)C1=CC=CC=C1)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O > InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(49-32(42)24-14-10-8-11-15-24)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 > HROADJGQUKVYRU-YFNVFCEMSA-N > C37H42O14 > 710.729 > 710.257456032 > 8 > 93 > 70.51557622807903 > 0 > 1 > 0 > 0 > (1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl benzoate > 2.818270600333333 > 1 > 5 > 0 > 13.668642507858682 > -3.381135767062612 > 187.26 > 172.69009999999997 > 15 > 0 > (1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl benzoate > 0 > NP0327925 > (1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate $$$$