Mrv1533004171500162D 31 33 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -3.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -3.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 -4.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 -4.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 -4.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 -5.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 -5.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -4.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -4.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -5.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 11 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > NP0276467 > NP-MRD > CC(O)C(=O)C(C)CC=CC1C(O)C(C)=C(C)C2C(CC3=CC=CC=C3)NC(=O)C12O > InChI=1S/C25H33NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14,17,19-21,23,27,29,31H,9,13H2,1-4H3,(H,26,30) > DCWOIJNXHXDCKT-UHFFFAOYSA-N > C25H33NO5 > 427.541 > 427.235873167 > 5 > 64 > 47.13841329695602 > 1 > 4 > 0 > 1 > 3-benzyl-6,7a-dihydroxy-7-(6-hydroxy-4-methyl-5-oxohept-1-en-1-yl)-4,5-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one > 2.05 > 1.9856453786666663 > -3.62 > 1 > 3 > 0 > 13.554669222186757 > 12.0691680747968 > -3.155779000231589 > 106.86 > 120.2734 > 7 > 1 > 1.03e-01 g/l > 3-benzyl-6,7a-dihydroxy-7-(6-hydroxy-4-methyl-5-oxohept-1-en-1-yl)-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one > 0 > NP0276467 > 7-(1-benzyl-3,3a,5-trihydroxy-6,7-dimethyl-1,4,5,7a-tetrahydroisoindol-4-yl)-2-hydroxy-4-methylhept-6-en-3-one $$$$