Mrv1652304292201212D 23 24 0 0 1 0 999 V2000 1.0416 -1.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0416 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -2.7909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3873 -2.3784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3873 -1.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -3.0781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4372 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -4.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6989 -4.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0862 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -5.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -4.8899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -5.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -3.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -1.1409 0.0000 Br 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 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 1 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 6 0 0 0 12 16 1 1 0 0 0 11 17 1 6 0 0 0 4 18 1 6 0 0 0 3 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 1 23 1 6 0 0 0 M END > NP0078263 > NP-MRD > CC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)O[C@]1(C)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1 > InChI=1S/C17H27Br2ClO3/c1-10(21)22-14-9-12(18)15(2,3)23-17(14,5)11-6-7-16(4,20)13(19)8-11/h11-14H,6-9H2,1-5H3/t11-,12+,13-,14+,16-,17+/m0/s1 > PVGGMHHFCWKSQT-BUJMLFLGSA-N > C17H27Br2ClO3 > 474.66 > 472.001548 > 2 > 50 > 41.68524791595901 > 1 > 0 > 0 > 1 > (2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate > 5.83 > 4.598939084333331 > -6.60 > 0 > 2 > 0 > -4.231348890724159 > 35.53 > 98.88500000000002 > 3 > 1 > 1.19e-04 g/l > (2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate > 1 > NP0078263 > 8-Acetylcaespitol $$$$