Mrv1652310201623592D 61 66 0 0 1 0 999 V2000 5.6857 5.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 4.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 3.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 3.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 2.8362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3196 2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 1.6924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7573 1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2518 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 1.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 1.5226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9008 2.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2185 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 3.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 2.6946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8259 2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 0.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8241 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4503 0.8657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8634 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 0.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -0.9587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3373 -1.7837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3800 -2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -3.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -2.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -3.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -3.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -4.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 -5.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -4.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 3.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 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 8 11 1 1 0 0 0 12 9 1 1 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 21 32 1 0 0 0 0 17 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 1 0 0 0 19 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 41 45 1 0 0 0 0 40 46 1 6 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 39 54 1 1 0 0 0 18 55 1 0 0 0 0 16 56 1 1 0 0 0 13 57 1 1 0 0 0 9 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 M END > DB12334 > drugbank > CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CO4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C > InChI=1S/C44H55NO16/c1-10-29(47)58-27-19-28-43(21-56-28,60-23(3)46)34-36(59-37(51)24-15-12-11-13-16-24)44(54)20-26(22(2)30(41(44,7)8)32(48)35(50)42(27,34)9)57-38(52)33(49)31(25-17-14-18-55-25)45-39(53)61-40(4,5)6/h11-18,26-28,31-34,36,48-49,54H,10,19-21H2,1-9H3,(H,45,53)/t26-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1 > XIVMHSNIQAICTR-UQYHODNASA-N > C44H55NO16 > 853.915 > 853.352084695 > 10 > 116 > 86.23820498166972 > 0 > 4 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)-2-hydroxypropanoyl]oxy}-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 2.99 > 3.1186988563333333 > -4.10 > 1 > 6 > 0 > 12.008329564365788 > 11.418915865472112 > -2.8951450219504933 > 243.65999999999994 > 210.07100000000008 > 16 > 0 > 6.72e-02 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxypropanoyl]oxy}-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 0 > DB12334 > DB05523 > investigational > Milataxel > Milataxel $$$$