CDK 1030232202 60 60 0 0 0 0 0 0 0 0999 V2000 3.5724 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8593 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8593 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 2.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2869 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.0125 0.0000 C 0 0 0 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 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 31 25 1 0 0 0 0 26 32 1 0 0 0 0 33 28 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 1 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 6 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 46 39 1 0 0 0 0 47 43 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 6 0 0 0 47 52 1 0 0 0 0 47 53 1 6 0 0 0 49 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 2 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 50 52 1 0 0 0 0 M END > CHEBI:218984 > Verticilide A1 > 2 > (3R,6R,9S,12R,15R,18R,21S,24R)-3,4,9,10,15,16,21,22-octamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone > C44H76N4O12 > 853.108 > 852.54597 > 0 > O=C1O[C@@H](C(=O)N([C@@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(N([C@@H](C(O[C@@H](C(N([C@H]1C)C)=O)CCCCC)=O)C)C)=O)CCCCC)C)C)CCCCC)C)C)CCCCC > InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30+,31+,32-,33-,34-,35-,36-/m1/s1 > CMEGQABRBDDBTQ-YVZXVIIVSA-N $$$$