CDK 1030232202 53 63 0 0 0 0 0 0 0 0999 V2000 5.0014 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.1251 0.0000 C 0 0 1 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 2.8579 -2.8876 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 3.5724 -4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -1.2375 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 2.1435 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 0.1395 0.0000 O 0 0 0 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 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 0.8932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3150 0.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6595 -0.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.9782 0.0000 C 0 0 1 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 4.1275 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 2.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 0.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9122 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 3.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -0.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 1.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2082 2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 3.1644 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 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 19 16 1 6 0 0 0 20 17 1 6 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 6 0 0 0 24 31 1 0 0 0 0 32 24 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 41 1 1 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 38 44 2 0 0 0 0 45 38 1 0 0 0 0 40 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 26 28 1 0 0 0 0 29 32 1 0 0 0 0 34 42 1 0 0 0 0 45 40 1 1 0 0 0 41 45 1 0 0 0 0 48 51 1 0 0 0 0 49 50 1 0 0 0 0 M CHG 1 28 1 M CHG 1 35 -1 M END > CHEBI:217548 > Waikikiamide A > 2 > (1R,2R,10R,18S,32S,34S)-14-hydroxy-4-methoxy-10,24,24,31,31-pentamethyl-29-oxido-11,17,23-trioxa-38,40-diaza-29-azoniaundecacyclo[32.5.2.01,32.02,18.03,16.06,15.08,13.018,30.019,28.022,27.034,38]hentetraconta-3(16),4,6,8(13),14,19(28),20,22(27),25,29-decaene-12,39,41-trione > C41H39N3O9 > 717.775 > 717.26863 > 0 > O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)[N+](=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)[O-])C2)C > InChI=1S/C41H39N3O9/c1-18-14-19-15-20-16-24(50-6)28-31(26(20)30(45)27(19)33(46)51-18)53-41-22-8-9-23-21(10-12-37(2,3)52-23)29(22)44(49)34(41)38(4,5)25-17-39-11-7-13-43(39)36(48)40(25,32(28)41)42-35(39)47/h8-10,12,15-16,18,25,32,45H,7,11,13-14,17H2,1-6H3,(H,42,47)/t18-,25+,32-,39+,40-,41-/m1/s1 > ZHLAIRYCTDNCBP-DKGQAOFKSA-N $$$$