CDK 1028232203 36 38 0 0 0 0 0 0 0 0999 V2000 2.1434 -1.6500 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 1 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 4.2868 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 1 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 4.2868 -0.4125 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 4.2868 -2.8875 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 1.4289 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 3.6948 -0.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -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 2.8579 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 2 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 5.0013 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -2.8875 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 3.3879 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 0.8250 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 8 5 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 17 10 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 21 13 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 6 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 27 31 2 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 2 0 0 0 0 34 36 2 0 0 0 0 23 27 1 0 0 0 0 26 30 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEBI:200195 > Stereocalpin A > 2 > (3S,6S,9R,11S,12S)-3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone > C29H36N2O5 > 492.616 > 492.26242 > 0 > O=C1O[C@H]([C@@H](C(=O)[C@H](C(=O)N[C@H](C(N([C@H]1CC2=CC=CC=C2)C)=O)CC3=CC=CC=C3)C)C)CCC > InChI=1S/C29H36N2O5/c1-5-12-25-19(2)26(32)20(3)27(33)30-23(17-21-13-8-6-9-14-21)28(34)31(4)24(29(35)36-25)18-22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,5,12,17-18H2,1-4H3,(H,30,33)/t19-,20+,23-,24-,25-/m0/s1 > PKKZNSZCFXCHRE-TYCVKICSSA-N $$$$