Mrv1652310211603462D 60 66 0 0 1 0 999 V2000 6.5039 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -0.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6834 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -0.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9030 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.5221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4600 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 0.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0770 1.1144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8657 0.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4279 1.4422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2779 1.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6309 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 1.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4689 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 2.1775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6276 1.7951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6620 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4273 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -0.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3243 2.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0897 1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7520 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4830 1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 3.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 4.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 3.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.8079 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 1 0 0 0 9 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 25 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 24 40 1 6 0 0 0 15 41 1 1 0 0 0 14 42 1 6 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 12 51 1 0 0 0 0 51 52 1 0 0 0 0 11 52 1 1 0 0 0 12 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 4 57 1 1 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 > DB12984 > drugbank > CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@H]3[C@]4(C[C@H]4C[C@H]4OC[C@@]34OC(C)=O)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1 > InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1 > DXOJIXGRFSHVKA-BZVZGCBYSA-N > C45H53NO14 > 831.912 > 831.346605391 > 9 > 113 > 84.71754994958337 > 0 > 3 > 0 > 0 > (1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-bis(acetyloxy)-16-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate > 3.42 > 4.0402459670000015 > -5.17 > 1 > 7 > 0 > 12.05642729593161 > 11.261530931244168 > -3.5548025479915273 > 210.28999999999996 > 209.7267 > 15 > 0 > 5.67e-03 g/l > (1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-bis(acetyloxy)-16-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate > 0 > DB12984 > investigational > Larotaxel > Larotaxel $$$$