Mrv1652304282211492D 44 46 0 0 1 0 999 V2000 -2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 1 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 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 0.6996 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 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 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 -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 O 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 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 8 11 1 0 0 0 0 7 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 6 0 0 0 5 19 1 1 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 36 43 1 1 0 0 0 36 44 1 1 0 0 0 M END > NP0065641 > NP-MRD > C[C@H](CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@H](C[C@]12C)OC(=O)CC(=O)OC[C@H]1CC[C@@H](CC1)[C@@](C)(O)CCC=C(C)C > InChI=1S/C38H64O6/c1-26(2)10-9-20-38(8,42)30-15-13-29(14-16-30)25-43-34(40)22-35(41)44-31-23-36(5,6)33-18-12-28(4)32(37(33,7)24-31)17-11-27(3)19-21-39/h10,12,27,29-33,39,42H,9,11,13-25H2,1-8H3/t27-,29-,30-,31+,32+,33+,37+,38-/m0/s1 > BXJRKCUTFNMRDR-SQJWPXSXSA-N > C38H64O6 > 616.924 > 616.470289781 > 4 > 108 > 74.38818283378299 > 0 > 2 > 0 > 0 > (2R,4aR,8R,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl 1-[(1S,4r)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexyl]methyl propanedioate > 7.60 > 7.920975358666667 > -6.14 > 1 > 3 > 0 > 17.109798095183493 > 12.142597841864294 > -0.4929682748719967 > 93.06 > 179.29240000000001 > 16 > 0 > 4.47e-04 g/l > (2R,4aR,8R,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-yl 1-[(1S,4r)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexyl]methyl propanedioate > 0 > NP0065641 > Bacchalatifolin $$$$