Mrv1909 11071918582D 65 71 0 0 0 0 999 V2000 3.3270 0.9089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2645 -0.1315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1379 -0.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4870 0.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4176 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -0.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8750 1.2519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6859 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -0.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7089 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 1.5034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4520 -1.0576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9162 0.3944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8582 -1.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -1.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.6345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5557 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -1.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -0.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 1.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 2.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 0.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -1.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 2.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -2.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -2.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 1 40 1 1 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 6 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 1 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 65 1 1 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 30 2 0 0 0 0 8 18 1 6 0 0 0 9 27 1 1 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 6 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 13 32 2 0 0 0 0 14 24 1 0 0 0 0 14 44 1 1 0 0 0 15 19 1 0 0 0 0 15 43 1 6 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 64 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 31 1 1 0 0 0 20 33 2 0 0 0 0 20 36 1 0 0 0 0 21 34 2 0 0 0 0 21 37 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 38 2 0 0 0 0 28 53 1 0 0 0 0 29 39 2 0 0 0 0 29 52 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 36 54 1 0 0 0 0 36 56 2 0 0 0 0 37 55 1 0 0 0 0 37 57 2 0 0 0 0 41 49 1 0 0 0 0 42 50 2 0 0 0 0 47 50 1 0 0 0 0 47 51 1 0 0 0 0 47 49 2 0 0 0 0 54 60 2 0 0 0 0 55 59 2 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 58 62 2 0 0 0 0 59 62 1 0 0 0 0 60 63 1 0 0 0 0 61 63 2 0 0 0 0 M END > DBMET01760 > drugbank > [H][C@@]12C[C@H](O)[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=C(O)C=C1 > InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38+,40-,45+,46-,47+/m0/s1 > XKSMHFPSILYEIA-YUKVPPSFSA-N > C47H51NO15 > 869.917 > 869.325869946 > 11 > 114 > 87.26442375094135 > 0 > 5 > 0 > 0 > (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-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 > 3.10 > 3.235274698333331 > -5.04 > 1 > 7 > 0 > 11.944280655317726 > 9.481196069977841 > -1.1767802108126368 > 241.51999999999992 > 220.27539999999985 > 14 > 0 > 7.90e-03 g/l > (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-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 > DBMET01760 > 3′-p-hydroxypaclitaxel > 132160-32-8 $$$$