Mrv0541 07241214312D 73 80 0 0 0 0 999 V2000 3.4312 5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 7.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 6.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 6.3735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6509 3.9959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8676 6.0333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4185 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 2.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8100 1.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9249 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4600 7.7802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9949 3.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9600 6.9544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2812 0.3114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0350 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 2.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8039 7.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2115 5.5478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1797 7.0043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4630 4.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1479 6.8092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7494 0.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0297 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9282 8.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 3.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2403 7.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 6.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 6.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 5.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 7.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7433 4.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 5.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 4.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 6.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 2.9296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 1.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 8.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 2.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7721 7.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 1.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 8.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 6.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 4.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 6.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 19 1 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 22 12 2 0 0 0 0 22 18 1 0 0 0 0 23 6 1 0 0 0 0 23 13 1 0 0 0 0 24 8 1 0 0 0 0 24 13 1 0 0 0 0 25 9 1 0 0 0 0 25 22 1 0 0 0 0 26 7 1 0 0 0 0 27 14 1 0 0 0 0 27 26 1 0 0 0 0 28 15 1 0 0 0 0 29 16 1 0 0 0 0 30 17 1 0 0 0 0 31 14 1 0 0 0 0 32 12 1 0 0 0 0 33 16 1 0 0 0 0 34 15 1 0 0 0 0 35 17 1 0 0 0 0 36 19 1 0 0 0 0 36 28 1 0 0 0 0 37 20 1 0 0 0 0 37 29 1 0 0 0 0 38 21 1 0 0 0 0 38 30 1 0 0 0 0 39 4 1 1 0 0 0 39 10 1 0 0 0 0 39 23 1 0 0 0 0 39 27 1 0 0 0 0 40 5 1 1 0 0 0 40 25 1 0 0 0 0 40 31 1 0 0 0 0 41 11 1 0 0 0 0 41 26 1 0 0 0 0 41 40 1 0 0 0 0 28 42 1 1 0 0 0 29 43 1 1 0 0 0 30 44 1 1 0 0 0 31 45 1 1 0 0 0 46 32 2 0 0 0 0 36 47 1 1 0 0 0 41 48 1 1 0 0 0 49 18 1 0 0 0 0 49 32 1 0 0 0 0 50 19 1 0 0 0 0 50 34 1 0 0 0 0 51 20 1 0 0 0 0 51 33 1 0 0 0 0 52 21 1 0 0 0 0 52 35 1 0 0 0 0 24 53 1 1 0 0 0 33 53 1 6 0 0 0 34 54 1 6 0 0 0 38 54 1 1 0 0 0 35 55 1 6 0 0 0 37 55 1 1 0 0 0 19 56 1 1 0 0 0 20 57 1 1 0 0 0 21 58 1 1 0 0 0 23 59 1 1 0 0 0 24 60 1 6 0 0 0 61 25 1 0 0 0 0 26 62 1 1 0 0 0 27 63 1 6 0 0 0 28 64 1 6 0 0 0 29 65 1 6 0 0 0 30 66 1 6 0 0 0 31 67 1 6 0 0 0 33 68 1 1 0 0 0 34 69 1 1 0 0 0 35 70 1 1 0 0 0 36 71 1 6 0 0 0 37 72 1 6 0 0 0 38 73 1 6 0 0 0 M END > BMDB0001917 > bmdb > [H]C1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1 > InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25?,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 > LTMHDMANZUZIPE-YUICGFAKSA-N > C41H64O14 > 780.9385 > 780.429606756 > 13 > 84.6241952562063 > 0 > 6 > 0 > 0 > 4-[(1S,2S,5S,7R,10R,11S,15S,16R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one > 1.04 > 2.366680672000001 > -3.79 > 1 > 8 > 0 > 12.98355438761116 > 7.151115824532209 > -2.976075008150179 > 203.05999999999995 > 193.23280000000005 > 7 > 0 > 1.27e-01 g/l > digitek > 0 > BMDB0001917 > Digoxin > Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle's digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin $$$$