CDK 1030232202 36 40 0 0 0 0 0 0 0 0999 V2000 6.1200 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 0.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4790 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 1.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 1.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3982 2.7962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6991 1.8637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4020 0.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7338 3.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 0.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4883 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 4.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 3.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7346 -0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2069 4.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 4.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -2.5919 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 10 8 1 1 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 6 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 6 0 0 0 20 27 2 0 0 0 0 22 28 2 3 0 0 0 25 29 1 6 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 18 24 1 1 0 0 0 20 22 1 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 30 32 1 0 0 0 0 M END > CHEBI:219404 > Pactamide B > 2 > (3E,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,10,18-tetraene-20,27,28-trione > C29H38N2O5 > 494.632 > 494.27807 > 0 > O=C1NCCC[C@@H]2NC(=O)C(C2=O)=C(O)C=C[C@@H]3[C@@H](CC=C1)[C@H]4[C@@H]([C@H]5C(=C(CC)C[C@H]5C4)CO)CC3 > InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,17-21,23,26,32-33H,2,4-6,8,10,12-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9+,27-24?/t17-,18+,19-,20+,21+,23+,26+/m1/s1 > KWCCJORRKLRCKS-ZNOMNLQXSA-N $$$$