Mrv1652309042208302D 51 55 0 0 1 0 999 V2000 -1.2037 2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 0.0513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4479 -0.3369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5360 -1.1699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7152 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -2.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3960 -3.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -3.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -4.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -3.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.8661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5772 -2.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -4.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -1.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4959 -1.2680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2062 -1.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -1.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 -3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -3.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -0.5269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7494 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -0.3395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6393 0.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 0.1916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9532 1.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 2.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 0.1926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8195 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -1.0286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1728 -1.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -2.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -0.1168 0.0000 C 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 5 4 1 1 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 19 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 6 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 7 47 1 1 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 5 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > NP0189927 > NP-MRD > C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O > InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33+,35+,36+,37+/m0/s1 > JFWVVYASXBNARF-KPLYZWIXSA-N > C37H46O14 > 714.761 > 714.288756161 > 8 > 97 > 72.48535707385322 > 0 > 1 > 0 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16R)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate > 2.616023796666664 > 1 > 5 > 0 > 15.316494986384768 > 13.39615739733425 > -3.4977458246462314 > 195.1 > 171.87610000000004 > 13 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16R)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate > 0 > NP0189927 > (1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate $$$$