Mrv2104 03092314552D 40 42 0 0 1 0 999 V2000 0.3020 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8250 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.6829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3144 -4.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2375 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -4.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6500 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 1 6 0 0 0 13 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 21 39 2 0 0 0 0 19 40 1 1 0 0 0 M END > NP0333509 > NP-MRD > [H][C@@]12C[C@]3([H])C(=C)C(=O)O[C@]3([H])C[C@]1(C)C2CC[C@@H](C)OC(=O)C[C@@H](O)CCCCCCCCCCCCCC > InChI=1S/C32H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33)20-30(34)36-23(2)18-19-27-28-21-26-24(3)31(35)37-29(26)22-32(27,28)4/h23,25-29,33H,3,5-22H2,1-2,4H3/t23-,25+,26-,27?,28+,29-,32-/m1/s1 > YHYPVIBHTXXRRX-KFBXYJQZSA-N > C32H54O5 > 518.779 > 518.397124839 > 3 > 91 > 64.04323226776287 > 0 > 1 > 0 > 0 > (2R)-4-[(1R,3S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (3S)-3-hydroxyheptadecanoate > 8.375760376333336 > 1 > 3 > 0 > 15.000097434631943 > -2.7987573820919867 > 72.83000000000001 > 147.87430000000003 > 20 > 0 > (2R)-4-[(1R,3S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (3S)-3-hydroxyheptadecanoate > 0 > NP0333509 > Carabrolate I $$$$