Mrv1652309112222572D 48 52 0 0 1 0 999 V2000 2.9820 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -1.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 1.2498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5577 1.7801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8818 0.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6628 1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 2.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4100 3.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 4.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 5.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 5.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 4.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 2.5926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2884 3.3070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5874 4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 5.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 5.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 6.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 3.5892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9722 4.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 5.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 5.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 2.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5085 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 3.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 1.7801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1007 1.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5963 0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 2.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3247 2.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 3.2802 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 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 21 11 1 1 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 41 40 1 1 0 0 0 34 41 1 0 0 0 0 41 42 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 28 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > NP0319755 > NP-MRD > C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)CO)[C@@]1(C[C@@H]3[C@H](CC(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O > InChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1 > XIZUZZXWYLTRAC-BSCNZNARSA-N > C35H44O13 > 672.724 > 672.278191477 > 8 > 92 > 68.26818957150371 > 0 > 2 > 0 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-7-hydroxy-2-[(2-hydroxyacetyl)oxy]-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate > 2.510507677333332 > 1 > 5 > 0 > 13.586660171421517 > 12.941449804870214 > -3.4976871412695756 > 189.02999999999997 > 162.9883 > 12 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-7-hydroxy-2-[(2-hydroxyacetyl)oxy]-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate > 0 > NP0319755 > (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-7-hydroxy-2-[(2-hydroxyacetyl)oxy]-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate $$$$