Mrv1909 11282221442D 72 78 0 0 1 0 999 V2000 6.5011 1.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 1.2579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6395 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 2.4056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7882 3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 3.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 4.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 5.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 6.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 6.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 7.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 1.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2180 2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 2.2577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2816 2.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 3.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 1.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.2702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1358 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1675 -0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 0.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1794 -0.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -1.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4237 -2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -3.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5084 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 0.7664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5627 0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -1.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -0.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -1.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -1.3831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7525 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -2.2081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7486 -2.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -3.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -3.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -4.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -5.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -3.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -3.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -3.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 -3.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -3.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 4 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 18 16 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 1 0 0 0 30 28 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 40 30 1 0 0 0 0 40 14 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 2 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 2 44 1 0 0 0 0 42 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 28 49 1 0 0 0 0 23 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 26 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 55 53 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 61 66 1 0 0 0 0 57 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 M END > DB17223 > drugbank > [H][C@@]12C[C@H](OC(=O)OCC(O)CO)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C51H57NO18/c1-27-34(67-46(61)39(57)38(30-16-10-7-11-17-30)52-44(59)31-18-12-8-13-19-31)23-51(63)43(69-45(60)32-20-14-9-15-21-32)41-49(6,42(58)40(66-28(2)54)37(27)48(51,4)5)35(68-47(62)64-25-33(56)24-53)22-36-50(41,26-65-36)70-29(3)55/h7-21,33-36,38-41,43,53,56-57,63H,22-26H2,1-6H3,(H,52,59)/t33?,34-,35-,36+,38-,39+,40+,41-,43-,49+,50-,51+/m0/s1 > HSUDWURBWSUCOB-JPHWUADUSA-N > C51H57NO18 > 972.006 > 971.357563999 > 13 > 127 > -1.5139581088100464e-05 > 98.13724143029847 > 0 > 5 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-9-{[(2,3-dihydroxypropoxy)carbonyl]oxy}-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 2.67 > 3.278819612333332 > -5.07 > 1 > 0 > 7 > 0 > 12.802120592025677 > 11.90378073297686 > -1.1767793500075752 > 277.0499999999999 > 241.32439999999997 > 20 > 0 > 8.27e-03 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-9-{[(2,3-dihydroxypropoxy)carbonyl]oxy}-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 0 > DB17223 > investigational > Paclitaxel ceribate > Paclitaxel ceribate; Protaxel $$$$