Mrv1652307191923542D 72 75 0 0 1 0 999 V2000 1.9898 -2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 -0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6752 -1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 2.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 -4.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.5123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8673 -1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 2.2661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8001 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5780 -2.7672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0871 -1.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0895 0.9817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0965 -4.3336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2515 -1.0337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8950 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 -3.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6802 0.3863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0500 1.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6081 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3092 1.0339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4737 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 1.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8302 1.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 -5.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 -1.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 0.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 2.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 0.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 2.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -3.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 1.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 1.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -2.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -2.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -1.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -0.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 1.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -4.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 -3.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 2.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 1.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 25 2 1 0 0 0 0 25 18 1 0 0 0 0 25 19 2 0 0 0 0 26 3 1 6 0 0 0 26 18 1 0 0 0 0 26 20 1 0 0 0 0 27 4 1 0 0 0 0 27 21 2 0 0 0 0 28 5 1 1 0 0 0 28 22 1 0 0 0 0 29 6 1 1 0 0 0 30 15 1 0 0 0 0 30 21 1 1 0 0 0 30 23 1 0 0 0 0 31 13 1 6 0 0 0 31 19 1 0 0 0 0 32 14 1 0 0 0 0 33 16 1 0 0 0 0 34 24 1 0 0 0 0 34 29 1 0 0 0 0 35 24 1 0 0 0 0 35 31 1 0 0 0 0 36 23 1 0 0 0 0 36 33 1 0 0 0 0 37 20 1 0 0 0 0 38 22 1 0 0 0 0 39 27 1 6 0 0 0 39 29 1 0 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 42 41 1 0 0 0 0 43 32 1 0 0 0 0 44 28 1 0 0 0 0 44 41 1 0 0 0 0 45 17 1 0 0 0 0 45 32 1 0 0 0 0 45 42 1 0 0 0 0 33 46 1 6 0 0 0 34 47 1 1 0 0 0 48 35 2 0 0 0 0 49 41 2 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 44 52 1 1 0 0 0 53 7 1 0 0 0 0 36 53 1 1 0 0 0 54 8 1 0 0 0 0 37 54 1 6 0 0 0 55 9 1 0 0 0 0 38 55 1 1 0 0 0 56 39 1 0 0 0 0 56 43 1 0 0 0 0 57 40 1 0 0 0 0 57 44 1 0 0 0 0 58 19 1 0 0 0 0 59 21 1 0 0 0 0 26 60 1 1 0 0 0 28 61 1 6 0 0 0 29 62 1 6 0 0 0 30 63 1 6 0 0 0 31 64 1 1 0 0 0 32 65 1 6 0 0 0 33 66 1 1 0 0 0 34 67 1 6 0 0 0 36 68 1 6 0 0 0 37 69 1 1 0 0 0 38 70 1 6 0 0 0 39 71 1 1 0 0 0 40 72 1 1 0 0 0 M END > T3D4732 > t3db > [H]\C(=C(\C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@]([H])(C[C@@]2([H])C)OC)[C@]([H])(C[C@@]([H])(C)C\C(C)=C([H])/[C@@]([H])(CC=C)C(=O)C[C@]([H])(O)[C@@]1([H])C)OC)[C@]1([H])CC[C@@]([H])(O)[C@@]([H])(C1)OC > InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 > QJJXYPPXXYFBGM-LJIGMGMYSA-N > C44H69NO12 > 804.0182 > 803.481976677 > 11 > 126 > 88.1362752348501 > 0 > 3 > 0 > 0 > (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone > 3.19 > 5.594120193333334 > -5.30 > 1 > 4 > 0 > 14.071408376193439 > 9.955600393207165 > -2.937095707399786 > 178.35999999999993 > 215.62030000000001 > 7 > 0 > 4.02e-03 g/l > (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone > 0 > T3D4732 > Tacrolimus > 104987-11-3 > (-)-FK 506; 8-DEETHYL-8-[but-3-enyl]-ascomycin; Advagraf; FK 506; FK506; Hecoria; Prograf; Protopic; Tacrolimus anhydrous > Organic Compound; Amine; Ether; Amide; Ester; Drug; Synthetic Compound $$$$