CDK 1030232202 45 54 0 0 0 0 0 0 0 0999 V2000 5.4606 -7.0626 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -6.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -5.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -5.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 -6.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 -4.6547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5539 -5.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -4.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -4.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -5.1306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4311 -3.9808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2278 -6.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -3.0270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1050 -4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 -3.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4074 -2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9467 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6661 -3.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 2 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 3.3661 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 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 0.7145 0.8250 0.0000 C 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 1 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 18 12 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 21 17 1 0 0 0 0 18 22 1 6 0 0 0 23 18 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 1 0 0 0 23 28 1 1 0 0 0 29 26 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 6 0 0 0 28 32 1 0 0 0 0 29 33 1 1 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 34 36 1 1 0 0 0 37 34 1 0 0 0 0 38 34 1 0 0 0 0 37 39 1 6 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 40 42 1 6 0 0 0 41 43 1 6 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 7 8 1 0 0 0 0 10 14 1 0 0 0 0 12 17 2 0 0 0 0 15 19 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 29 32 1 0 0 0 0 35 37 1 0 0 0 0 38 36 1 1 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:218479 > 6-Bromopenitrem E > 2 > (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-bromo-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol > C37H44BrNO6 > 678.664 > 677.23520 > 0 > BrC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@@H]7CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O > InChI=1S/C37H44BrNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 > ZZWQUPXJSYFQBQ-JKPSMKLGSA-N $$$$