Mrv1652305071821452D 60 65 0 0 0 0 999 V2000 -1.7711 -2.0202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7998 -0.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9793 -0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.5585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2519 -1.3790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6058 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0348 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0348 -3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 -3.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8914 -2.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1769 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4624 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8914 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1769 -3.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4624 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0348 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7311 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9076 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -2.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3190 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -2.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6044 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 0.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4982 -1.7146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1692 -1.2297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0830 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -2.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -2.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -2.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -0.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -4.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -3.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -2.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -3.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 6 0 0 0 13 17 1 6 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 15 1 6 0 0 0 31 32 1 0 0 0 0 30 2 1 0 0 0 0 28 1 1 0 0 0 0 2 33 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 34 37 1 0 0 0 0 5 35 1 0 0 0 0 34 4 1 0 0 0 0 3 38 2 0 0 0 0 4 39 1 1 0 0 0 34 40 1 1 0 0 0 5 41 1 6 0 0 0 28 42 1 1 0 0 0 1 43 1 6 0 0 0 44 45 1 0 0 0 0 44 35 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 6 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 51 52 1 0 0 0 0 51 56 2 0 0 0 0 35 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > T3D3501 > t3db > [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 > ZDZOTLJHXYCWBA-VCVYQWHSSA-N > C43H53NO14 > 807.8792 > 807.346605409 > 10 > 111 > 82.14806517746374 > 0 > 5 > 0 > 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 > 1 > 6 > 0 > 12.020082182805846 > 10.957124922064667 > -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 > T3D3501 > Docetaxel > 114977-28-5 > Docefrez; Docetaxel anhydrous; Docetaxel, Trihydrate; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol; Taxotere; TXL > Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antineoplastic Agent, Phytogenic; Antimalarial; Radiation-Sensitizing Agent; Metabolite; Synthetic Compound $$$$