CDK 1029232201 57 59 0 0 0 0 0 0 0 0999 V2000 3.5019 1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 N 0 0 0 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 3.5724 2.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7310 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 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 -0.4125 0.0000 O 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 4.2056 1.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.4751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 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 5.7158 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 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 6.4303 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 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 7.1448 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.7137 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 0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9215 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8593 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 0.8790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0832 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4724 -0.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 -1.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4229 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1368 -1.3057 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 5 3 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 19 14 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 3 0 0 0 0 32 28 1 6 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 36 30 1 0 0 0 0 32 37 1 0 0 0 0 38 32 1 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 36 41 1 6 0 0 0 42 36 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 1 0 0 0 39 47 2 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 42 50 1 1 0 0 0 51 44 1 1 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 48 54 2 0 0 0 0 49 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 1 0 0 0 0 40 47 1 0 0 0 0 48 51 1 0 0 0 0 56 57 1 0 0 0 0 M END > CHEBI:202761 > Pitipeptolide D > 2 > (3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone > C43H63N5O9 > 794.003 > 793.46258 > 0 > O=C1N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(NCC(O[C@H](C1(C)C)CCCC#C)=O)=O)[C@H](CC)C)=O)[C@H](CC)C)CC3=CC=CC=C3)C(C)C > InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1 > JUWZHOPGNUQZRO-HTQBPSGHSA-N $$$$