Mrv1652306031607302D 65 69 0 0 1 0 999 V2000 4.3275 4.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 2.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -3.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 2.3351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9842 -1.5520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6037 0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9981 1.2682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0148 3.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9295 -0.7011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7345 -2.2450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2221 3.3715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6715 -0.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3344 -1.5235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4135 0.6545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7065 3.9698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3208 0.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7840 0.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1853 2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -0.8162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8875 0.7272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2119 1.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3719 3.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1815 2.6769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3097 -2.9522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 4.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 0.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 2.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 1.5351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -0.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 -0.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 2.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -0.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 2.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 3.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 1.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 1.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 4.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -1.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -2.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -0.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 4.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 1.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -1.5377 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 1 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 1 0 0 0 22 6 1 6 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 24 1 0 0 0 0 28 20 1 0 0 0 0 28 21 1 0 0 0 0 29 22 1 0 0 0 0 30 23 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 27 1 0 0 0 0 34 8 1 6 0 0 0 34 17 1 0 0 0 0 34 30 1 0 0 0 0 35 9 1 6 0 0 0 35 16 1 0 0 0 0 35 31 1 0 0 0 0 36 10 1 6 0 0 0 36 25 1 0 0 0 0 36 29 1 0 0 0 0 37 18 1 0 0 0 0 37 22 1 0 0 0 0 38 11 1 0 0 0 0 38 12 1 0 0 0 0 24 38 1 6 0 0 0 27 39 1 1 0 0 0 29 40 1 1 0 0 0 30 41 1 1 0 0 0 42 32 2 0 0 0 0 43 13 1 0 0 0 0 34 43 1 1 0 0 0 44 19 1 0 0 0 0 44 33 1 0 0 0 0 45 23 1 0 0 0 0 45 26 1 0 0 0 0 46 25 1 0 0 0 0 46 32 1 0 0 0 0 26 47 1 1 0 0 0 28 47 1 6 0 0 0 31 48 1 6 0 0 0 33 48 1 1 0 0 0 49 35 1 0 0 0 0 37 49 1 6 0 0 0 50 36 1 0 0 0 0 50 37 1 0 0 0 0 18 51 1 6 0 0 0 19 52 1 1 0 0 0 20 53 1 1 0 0 0 21 54 1 1 0 0 0 22 55 1 1 0 0 0 23 56 1 1 0 0 0 24 57 1 1 0 0 0 25 58 1 6 0 0 0 26 59 1 6 0 0 0 27 60 1 6 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 6 0 0 0 33 65 1 1 0 0 0 M END > CHEM043972 > chemdb > [H][C@@]1(C)C[C@@]2(C)O[C@]11O[C@@](C)([C@]([H])(O)[C@@]1([H])C)[C@@]([H])(CC)OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]1([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O1)[C@]([H])(C)[C@@]2([H])O[C@]1([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]1([H])O > InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1 > YKAVHPRGGAUFDN-JTQLBUQXSA-N > C37H65NO12 > 715.922 > 715.450676537 > 12 > 115 > 77.44699672528786 > 0 > 3 > 0 > 0 > (1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.1^{1,4}]hexadecan-7-one > 3.75 > 4.043054469666667 > -3.65 > 1 > 5 > 1 > 13.131528997354987 > 12.582037720422 > 9.079814034356824 > 154.84 > 181.21010000000004 > 7 > 0 > 1.59e-01 g/l > (1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.1^{1,4}]hexadecan-7-one > 0 > Anhydro-Erythromycin > 23893-13-2 $$$$