Marvin 08311213142D 57 61 0 0 0 0 999 V2000 -0.5466 -20.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -19.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1658 -19.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -18.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -19.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -19.0741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -18.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -19.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -20.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -17.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -21.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -21.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -21.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -22.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -22.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -23.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -24.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -23.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -24.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -23.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -24.8609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -20.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -19.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -20.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -19.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -20.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -19.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -20.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -19.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -20.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 -19.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 -19.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 -18.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6029 -18.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7431 -19.0912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4564 -18.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 -19.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4607 -17.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -17.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1791 -16.6278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4665 -16.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0645 -17.8145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7494 -17.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7472 -16.6202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9774 -16.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -17.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 -17.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7416 -15.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8930 -16.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6059 -16.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3240 -16.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0368 -16.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7550 -16.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4678 -16.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1860 -16.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8988 -16.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6128 -16.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27 28 1 0 0 0 0 5 1 2 0 0 0 0 28 29 1 0 0 0 0 12 14 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 2 3 1 0 0 0 0 33 32 1 6 0 0 0 15 16 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 33 42 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 7 8 1 0 0 0 0 35 37 1 6 0 0 0 43 38 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 19 20 1 0 0 0 0 3 4 1 0 0 0 0 19 21 2 0 0 0 0 4 10 2 0 0 0 0 2 22 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 42 1 0 0 0 0 5 6 1 0 0 0 0 42 47 1 1 0 0 0 22 23 1 0 0 0 0 44 48 1 6 0 0 0 1 11 1 0 0 0 0 40 49 1 1 0 0 0 23 24 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 24 25 1 0 0 0 0 51 52 1 0 0 0 0 11 12 1 0 0 0 0 52 53 1 0 0 0 0 25 26 1 0 0 0 0 53 54 1 0 0 0 0 6 4 1 0 0 0 0 54 55 1 0 0 0 0 26 27 1 0 0 0 0 55 56 1 0 0 0 0 11 13 2 0 0 0 0 56 57 1 0 0 0 0 M END > CHEBI:65466 > batzelladine A > A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. > 3 > 9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate > C42H73N9O4 > 768.08690 > 767.57855 > 0 > [H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N > InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1 > WZGMBJKFYVONHF-LJQXCJTBSA-N > 147664-18-4 > 147664-18-4 > 11388864 $$$$