Mrv1572004251602532D 66 68 0 0 1 0 999 V2000 -7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 4.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 1.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2427 1.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 0 0 0 0 18 2 1 6 0 0 0 18 16 1 0 0 0 0 19 3 1 6 0 0 0 19 15 1 0 0 0 0 20 4 1 1 0 0 0 21 5 1 6 0 0 0 22 6 1 1 0 0 0 23 7 1 6 0 0 0 24 15 1 0 0 0 0 25 14 1 6 0 0 0 26 17 1 0 0 0 0 27 18 1 0 0 0 0 27 20 1 0 0 0 0 28 24 1 0 0 0 0 29 21 1 0 0 0 0 29 22 1 0 0 0 0 30 20 1 0 0 0 0 31 23 1 0 0 0 0 32 21 1 0 0 0 0 33 22 1 0 0 0 0 34 28 1 0 0 0 0 35 8 1 6 0 0 0 35 17 1 0 0 0 0 35 31 1 0 0 0 0 36 9 1 6 0 0 0 36 16 1 0 0 0 0 36 32 1 0 0 0 0 37 10 1 6 0 0 0 37 25 1 0 0 0 0 37 30 1 0 0 0 0 38 11 1 0 0 0 0 24 38 1 6 0 0 0 39 27 2 0 0 0 0 28 40 1 1 0 0 0 30 41 1 1 0 0 0 31 42 1 1 0 0 0 43 33 2 0 0 0 0 37 44 1 1 0 0 0 45 12 1 0 0 0 0 35 45 1 1 0 0 0 46 13 1 0 0 0 0 36 46 1 1 0 0 0 47 19 1 0 0 0 0 47 34 1 0 0 0 0 48 23 1 0 0 0 0 48 26 1 0 0 0 0 49 25 1 0 0 0 0 49 33 1 0 0 0 0 26 50 1 1 0 0 0 29 50 1 6 0 0 0 32 51 1 6 0 0 0 34 51 1 1 0 0 0 18 52 1 6 0 0 0 19 53 1 1 0 0 0 20 54 1 6 0 0 0 21 55 1 1 0 0 0 22 56 1 6 0 0 0 23 57 1 1 0 0 0 24 58 1 1 0 0 0 25 59 1 1 0 0 0 26 60 1 6 0 0 0 28 61 1 6 0 0 0 29 62 1 1 0 0 0 30 63 1 6 0 0 0 31 64 1 6 0 0 0 32 65 1 1 0 0 0 34 66 1 1 0 0 0 M END > CHEM021231 > chemdb > [H][C@@]1(C)C[C@]([H])(NC)[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(C)[C@]([H])(O[C@@]3([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@]2(C)OC)O1 > InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 > CIJTVUQEURKBDL-RWJQBGPGSA-N > C37H67NO13 > 733.937 > 733.461241221 > 13 > 118 > 80.08949771531096 > 0 > 5 > 0 > 0 > (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione > 2.67 > 2.8564674136666666 > -3.59 > 1 > 3 > 1 > 12.944234847647632 > 12.463150563100104 > 9.541354720972164 > 191.69999999999996 > 185.49360000000007 > 8 > 0 > 1.90e-01 g/l > (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione > 0 > N-desmethyl clarithromycin $$$$