Mrv1909 11222222262D 63 68 0 0 1 0 999 V2000 0.5821 -2.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -2.4831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7795 -1.8044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3486 -1.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -1.6481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3076 -0.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 -1.5545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7852 -1.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 0.1677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1693 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 0.9916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6563 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 1.4407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 2.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 2.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 2.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 3.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 4.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 3.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -2.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -2.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -3.6233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3593 -4.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -3.8197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0103 -4.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -5.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -3.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1368 -3.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.5815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6451 -1.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -2.1233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0386 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -3.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0497 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -5.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -6.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 6 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 16 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 38 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 49 48 1 0 0 0 0 49 50 1 1 0 0 0 50 51 1 0 0 0 0 52 51 1 0 0 0 0 2 52 1 0 0 0 0 52 49 1 0 0 0 0 52 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 57 47 1 0 0 0 0 2 57 1 0 0 0 0 57 43 1 0 0 0 0 57 58 1 1 0 0 0 45 59 1 0 0 0 0 59 60 2 0 0 0 0 37 61 1 0 0 0 0 13 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END > DB17168 > drugbank > [H][C@@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(C)=O)[C@@H]4OC(O[C@@H](C[C@H]5OC[C@@]15OC(C)=O)[C@]24C)C=C)C3(C)C > InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34+,35-,36-,37-,38-,44+,45-,46+/m0/s1 > FDTAUJJRHBRHIJ-FDJAAIFISA-N > C46H63NO15 > 870.002 > 869.419770333 > 10 > 125 > 0.0005541604533083801 > 90.36936130035693 > 0 > 3 > 0 > 0 > (1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-ethenyl-17-hydroxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.1^{13,17}.0^{2,5}.0^{7,19}]icos-13-en-18-yl benzoate > 4.03 > 4.648851924666666 > -5.00 > 1 > 0 > 6 > 0 > 13.27827261737485 > 12.072999774645515 > -3.554313609930618 > 211.67999999999995 > 218.98810000000003 > 17 > 0 > 8.68e-03 g/l > (1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-bis(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl]oxy}-9-ethenyl-17-hydroxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.1^{13,17}.0^{2,5}.0^{7,19}]icos-13-en-18-yl benzoate > 0 > DB17168 > investigational > TPI-287 > (2'R,3'S)-2'-hydroxy-N-carboxy-3'-amino-5'-methyl-hexanoic,N-tert-butyl ester, 13 ester 5B-20-epoxy-1B,2a,4a,7B,9a,10a,13a-heptahydroxy-4,10-diacetate-2-benzoate-(1"S)-7,9-acrolein acetal-11(15-1)-abeotaxane; TPI-287 $$$$