Mrv1652309092204242D 48 52 0 0 1 0 999 V2000 3.9276 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 1.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5132 0.5863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6076 -0.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 -1.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 1.5829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5179 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 0.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.3954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9257 2.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3000 3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 2.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8895 3.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 5.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 4.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 2.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2937 3.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 2.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7044 2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2023 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -0.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.5829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7379 0.8685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2820 0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -1.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -1.8775 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 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 18 1 1 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 42 32 1 1 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 6 43 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > NP0277662 > 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-HOXFJHHASA-N > C35H44O13 > 672.724 > 672.278191477 > 8 > 92 > 67.7220716271462 > 0 > 2 > 0 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16S)-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,16S)-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 > NP0277662 > (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16s)-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 $$$$