CDK 1029232201 44 51 0 0 0 0 0 0 0 0999 V2000 4.2022 2.9894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 2.3440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0954 1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4012 2.0085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0510 2.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2704 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 2.8207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3149 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 3.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8362 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 2.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 3.3728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2704 0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0954 -1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6492 4.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 1.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 4.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 4.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 5.5348 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 1.2580 4.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.6035 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 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 2 1 1 1 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 8 3 1 6 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 1 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 18 8 1 0 0 0 0 19 14 1 6 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 32 24 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 6 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 7 9 2 0 0 0 0 10 18 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 22 27 2 0 0 0 0 25 32 1 0 0 0 0 32 31 1 6 0 0 0 36 40 1 0 0 0 0 M END > CHEBI:203249 > Chloropupukeanolide B > 2 > methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate > C32H33ClO11 > 629.060 > 628.17114 > 0 > Cl[C@]12[C@]34OO[C@H]5[C@]6(O[C@H]6[C@H](C=C5C3=C[C@]1(C[C@]([C@@]47OC(=O)C=8C(O)=CC(=CC8O7)C)(C(=O)OC)C[C@H]2O)C)O)CC=C(C)C > InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1 > LXBANIVXZDWATL-QWLKSUECSA-N $$$$