Mrv1652310201622382D 62 67 0 0 1 0 999 V2000 -0.5863 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 1.8828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2109 2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 2.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 1.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5470 2.0227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3071 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 0.8832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7513 0.3854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9912 0.7063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4499 0.0315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5757 -0.1657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2728 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0217 -0.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7157 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.3246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8314 0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7832 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 -1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -2.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -2.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -1.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -1.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -2.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -1.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -2.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -3.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 0.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -0.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 2.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 2.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 3.2748 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 1 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 6 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 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 24 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 23 37 1 6 0 0 0 18 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 14 41 1 1 0 0 0 13 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 11 51 1 0 0 0 0 51 52 1 0 0 0 0 10 52 1 1 0 0 0 11 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 8 57 1 1 0 0 0 7 58 1 1 0 0 0 4 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 M END > DB11669 > drugbank > CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]22[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O > InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1 > BWKDAMBGCPRVPI-ZQRPHVBESA-N > C44H57NO17 > 871.93 > 871.362649379 > 11 > 119 > 87.20145555039184 > 0 > 3 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate > 3.20 > 4.133060292999998 > -4.60 > 1 > 6 > 0 > 12.133225706234208 > 11.031353060625545 > -3.0481652631477028 > 245.81999999999994 > 210.47369999999998 > 16 > 0 > 2.18e-02 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate > 0 > DB11669 > investigational > Ortataxel > Ortataxel $$$$