Mrv1652310211601142D 63 69 0 0 1 0 999 V2000 -1.0005 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -0.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8664 -1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -1.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -0.5373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2006 -1.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9570 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3864 0.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6300 0.2825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0708 0.9469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2057 1.0937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8765 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.1173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 1.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 1.5267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1965 1.1131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1953 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -1.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 1.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 1.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 2.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 1.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 2.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 3.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 4.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 3.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 2.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 2.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -3.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 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 12 11 1 6 0 0 0 7 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 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 24 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 23 40 1 1 0 0 0 14 41 1 6 0 0 0 13 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 11 51 1 0 0 0 0 51 52 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 8 58 1 6 0 0 0 7 59 1 6 0 0 0 4 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 M END > DB12619 > drugbank > COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](OC(C)=O)C1=O)C2(C)C > InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1 > GMJWGJSDPOAZTP-MIDYMNAOSA-N > C47H51NO15 > 869.917 > 869.325869946 > 11 > 114 > 87.94023510934075 > 0 > 4 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)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 > 3.16 > 4.158131156 > -5.11 > 1 > 7 > 0 > 11.962466830968653 > 10.472079298262802 > -1.176763371881567 > 230.51999999999995 > 219.91809999999992 > 15 > 0 > 6.75e-03 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)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 > DB12619 > investigational > BMS-188797 > 4-desacetylpaclitaxel 4-methyl carbonate $$$$