Mrv1652309022220312D 57 63 0 0 1 0 999 V2000 1.4394 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -2.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -1.2560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1025 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 0.1682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0206 1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 0.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 3.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 0.0680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6098 -0.5994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2242 -0.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -1.8993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0077 -2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -1.7704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9953 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -3.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -3.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -3.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -4.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -5.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -3.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -3.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -1.1030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0157 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -2.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -0.4972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7079 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 0.0863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6651 0.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -0.3867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9097 0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9571 1.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -0.6913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 23 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 51 41 1 1 0 0 0 33 51 1 0 0 0 0 51 52 1 0 0 0 0 17 52 1 0 0 0 0 52 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 57 21 1 6 0 0 0 4 57 1 0 0 0 0 17 57 1 0 0 0 0 M END > NP0160551 > NP-MRD > C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CN=C1)[C@@H](OC(C)=O)[C@@]13[C@H](O)O[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(=O)C1=CC=CN=C1)C(C)=C)[C@H]2OC(=O)C1=CC=CN=C1 > InChI=1S/C42H43N3O12/c1-22(2)29-13-14-30(53-35(48)26-10-7-15-43-19-26)42-33(29)40(6,57-39(42)51)38(55-37(50)28-12-9-17-45-21-28)41(56-25(5)47)18-23(3)32(31(41)34(42)52-24(4)46)54-36(49)27-11-8-16-44-20-27/h7-17,19-21,23,29-34,38-39,51H,1,18H2,2-6H3/t23-,29+,30+,31+,32-,33-,34+,38+,39+,40+,41+,42-/m0/s1 > QIYPGGNMQGWUNH-JSBYCAPJSA-N > C42H43N3O12 > 781.815 > 781.284673837 > 10 > 100 > 78.01902522783395 > 0 > 1 > 0 > 0 > (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-bis(acetyloxy)-15-hydroxy-5,9-dimethyl-11-(prop-1-en-2-yl)-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-14-yl pyridine-3-carboxylate > 3.26 > 3.453884492333334 > -4.72 > 1 > 7 > 0 > 11.758044421379955 > 3.7165835637343556 > 199.62999999999997 > 197.708 > 14 > 0 > 1.49e-02 g/l > (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15R)-2,7-bis(acetyloxy)-15-hydroxy-5,9-dimethyl-11-(prop-1-en-2-yl)-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-14-yl pyridine-3-carboxylate > 0 > NP0160551 > (1r,2r,3r,4s,5s,7r,8r,9r,10r,11s,14r,15r)-2,7-bis(acetyloxy)-15-hydroxy-5,9-dimethyl-11-(prop-1-en-2-yl)-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-14-yl pyridine-3-carboxylate $$$$