Mrv1652306031606212D 81 84 0 0 1 0 999 V2000 -3.1076 -0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 5.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 -3.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.7782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1076 4.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9642 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3014 0.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5141 -2.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8221 2.0157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6787 -1.6968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2510 3.6657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3931 1.1907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5365 4.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.0468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8112 -1.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6604 0.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4054 1.3005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1083 -0.0972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5365 2.4282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5365 3.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7072 -2.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5985 1.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4522 -1.9365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6787 -2.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 0.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 3.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 5.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -1.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 2.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 4.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -2.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 -0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 2.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 3.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 5.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -0.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -3.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 2.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 4.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -1.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9153 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 3.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -3.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 24 1 1 1 0 0 0 24 21 1 0 0 0 0 25 2 1 6 0 0 0 25 15 1 0 0 0 0 26 3 1 1 0 0 0 27 4 1 6 0 0 0 28 5 1 6 0 0 0 29 19 1 1 0 0 0 29 21 1 0 0 0 0 30 17 1 0 0 0 0 30 26 1 0 0 0 0 31 22 1 0 0 0 0 32 16 1 0 0 0 0 32 24 1 0 0 0 0 33 22 1 0 0 0 0 34 18 1 0 0 0 0 35 23 1 0 0 0 0 37 36 1 0 0 0 0 38 27 1 0 0 0 0 38 36 1 0 0 0 0 39 29 1 0 0 0 0 40 31 1 0 0 0 0 40 39 1 0 0 0 0 41 28 1 0 0 0 0 42 37 1 0 0 0 0 43 6 1 6 0 0 0 43 23 1 0 0 0 0 43 41 1 0 0 0 0 44 7 1 0 0 0 0 44 8 1 0 0 0 0 30 44 1 1 0 0 0 45 9 1 0 0 0 0 45 10 1 0 0 0 0 36 45 1 6 0 0 0 46 20 2 0 0 0 0 31 47 1 1 0 0 0 48 33 2 0 0 0 0 37 49 1 1 0 0 0 41 50 1 1 0 0 0 43 51 1 1 0 0 0 52 11 1 0 0 0 0 40 52 1 6 0 0 0 53 25 1 0 0 0 0 53 33 1 0 0 0 0 54 26 1 0 0 0 0 54 34 1 0 0 0 0 55 28 1 0 0 0 0 55 35 1 0 0 0 0 56 27 1 0 0 0 0 56 42 1 0 0 0 0 32 57 1 6 0 0 0 34 57 1 1 0 0 0 35 58 1 1 0 0 0 38 58 1 6 0 0 0 39 59 1 6 0 0 0 42 59 1 6 0 0 0 60 12 1 0 0 0 0 61 13 1 0 0 0 0 62 14 1 0 0 0 0 63 16 1 0 0 0 0 24 64 1 1 0 0 0 25 65 1 1 0 0 0 26 66 1 6 0 0 0 27 67 1 1 0 0 0 28 68 1 1 0 0 0 29 69 1 1 0 0 0 30 70 1 6 0 0 0 31 71 1 1 0 0 0 32 72 1 1 0 0 0 34 73 1 1 0 0 0 35 74 1 6 0 0 0 36 75 1 1 0 0 0 37 76 1 6 0 0 0 38 77 1 6 0 0 0 39 78 1 1 0 0 0 40 79 1 6 0 0 0 41 80 1 6 0 0 0 42 81 1 1 0 0 0 M END > CHEM042875 > chemdb > [H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@]([H])(O)CC(=O)O[C@]([H])(C)C1 > InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1 > ACTOXUHEUCPTEW-KWBWCIJSSA-N > C43H74N2O14 > 843.065 > 842.514005071 > 15 > 133 > 91.6822972441645 > 0 > 4 > 0 > 0 > 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde > 2.99 > 2.4961133790000014 > -3.63 > 1 > 4 > 2 > 13.123805187320517 > 12.533481415187062 > 9.279546624831108 > 195.37999999999994 > 219.24580000000003 > 11 > 0 > 1.96e-01 g/l > 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde > 0 > leucomycin V > 24916-50-5 $$$$