Mrv1909 07102021182D 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 1 0 0 0 0 0 0 0 0 0 6.6509 3.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8676 6.0333 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 5.8100 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 0.9689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8418 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3737 1.2325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4600 7.7802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9949 3.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9600 6.9544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2812 0.3114 0.0000 C 0 0 1 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 2 0 0 0 0 0 0 0 0 0 4.8039 7.2947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2115 5.5478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1797 7.0043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4630 4.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1479 6.8092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1858 1.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7494 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0297 1.7180 0.0000 C 0 0 1 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 2.8994 6.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 4.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 6.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 2.4441 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 3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 7.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 4.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 7.5851 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 7.1827 3.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 7.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 6.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 7.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 4.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 7.6213 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 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 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 6 0 0 0 26 7 1 0 0 0 0 27 14 1 0 0 0 0 26 27 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 6 0 0 0 39 10 1 0 0 0 0 39 23 1 0 0 0 0 27 39 1 0 0 0 0 40 5 1 6 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 40 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 46 32 2 0 0 0 0 36 47 1 0 0 0 0 41 48 1 6 0 0 0 49 18 1 0 0 0 0 49 32 1 0 0 0 0 19 50 1 0 0 0 0 34 50 1 0 0 0 0 20 51 1 0 0 0 0 33 51 1 0 0 0 0 21 52 1 0 0 0 0 35 52 1 0 0 0 0 24 53 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 38 54 1 0 0 0 0 35 55 1 0 0 0 0 37 55 1 0 0 0 0 19 56 1 6 0 0 0 20 57 1 6 0 0 0 21 58 1 6 0 0 0 23 59 1 6 0 0 0 24 60 1 1 0 0 0 25 61 1 1 0 0 0 26 62 1 6 0 0 0 27 63 1 1 0 0 0 28 64 1 1 0 0 0 29 65 1 1 0 0 0 30 66 1 1 0 0 0 31 67 1 1 0 0 0 33 68 1 6 0 0 0 34 69 1 6 0 0 0 35 70 1 6 0 0 0 36 71 1 1 0 0 0 37 72 1 1 0 0 0 38 73 1 1 0 0 0 M END > BMOL0000025 > drugbank > [H][C@]1(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+/m0/s1 > LTMHDMANZUZIPE-AERTWWJXSA-N > C41H64O14 > 780.949 > 780.429606741 > 13 > 119 > -0.0014095587858726439 > 84.19959419443926 > 0 > 6 > 0 > 0 > 4-[(1S,3aR,3bS,5aS,7R,9aR,9bR,11S,11aR)-7-{[(2S,4R,5R,6S)-5-{[(2R,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one > 1.04 > 2.366680672000001 > -3.79 > 1 > 0 > 8 > 0 > 12.983789744696212 > 9.850796146166553 > -2.976075008150179 > 203.05999999999995 > 193.23280000000005 > 7 > 0 > 1.27e-01 g/l > ethane > 0 $$$$