1248 Mrv0541 02231215212D 60 65 0 0 1 0 999 V2000 4.2474 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 -2.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 1.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -3.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -1.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 0.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 2.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6608 0.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 1.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 1.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -1.3839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3951 -2.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5077 -1.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7174 -2.7624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0320 -1.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3478 -0.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8179 -1.5808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9235 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 0.4562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6764 1.1006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8817 1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -3.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 -2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 2.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7865 -2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 1.8403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4624 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -3.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3904 -3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 2.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8171 2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4473 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3901 3.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4005 2.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1870 3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4577 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6713 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2441 -0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -3.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 17 2 1 1 0 0 0 2 36 1 0 0 0 0 20 3 1 1 0 0 0 3 37 1 0 0 0 0 21 4 1 6 0 0 0 22 5 1 6 0 0 0 6 26 2 0 0 0 0 30 7 1 6 0 0 0 31 8 1 1 0 0 0 8 39 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 41 12 1 6 0 0 0 13 51 1 0 0 0 0 13 55 1 0 0 0 0 14 51 2 0 0 0 0 44 15 1 6 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 59 1 1 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 6 0 0 0 19 23 1 0 0 0 0 19 60 1 1 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 44 48 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 52 54 2 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M END > DB01248 > drugbank > [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](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)OC(C)(C)C)C1=CC=CC=C1 > InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 > InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N > 10 > 82.06449894413039 > 0 > 5 > 807.346605409 > 0 > C43H53NO14 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 2.59 > 2.9167909549999997 > -4.80 > 807.8792 > 1 > 6 > 0 > 12.022508038391214 > 10.957363921476633 > -3.048144084279855 > 224.44999999999996 > 203.90169999999986 > 13 > 0 > 1.27e-02 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-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 > DB01248 > approved; investigational > Docetaxel > Docetaxel anhydrous; TXL > Docefrez; Taxotere $$$$