Mrv1652306031607302D 85 91 0 0 1 0 999 V2000 11.9087 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0313 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6919 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1633 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8716 -2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5322 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -6.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5492 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3524 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -1.7187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2098 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 1.7795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9705 3.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -3.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3990 -3.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1073 -3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 0.0304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6624 1.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5958 2.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1167 -4.9541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5216 -4.8728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7013 -4.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9835 -3.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2299 -4.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2429 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4933 0.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4455 -2.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2858 -4.5622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2158 2.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 1.1582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8315 1.7461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9942 -3.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 -2.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7679 -5.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8144 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 -3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9370 -5.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7290 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -0.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 1.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 -3.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -0.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 2.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -4.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -5.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -4.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 -2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -4.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -4.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 2.5257 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 16 15 1 0 0 0 0 18 17 2 0 0 0 0 25 1 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 1 0 0 0 26 13 1 0 0 0 0 27 4 1 0 0 0 0 27 15 2 0 0 0 0 28 5 1 6 0 0 0 28 17 1 0 0 0 0 29 6 1 0 0 0 0 29 19 2 0 0 0 0 30 7 1 1 0 0 0 31 8 1 1 0 0 0 32 9 1 4 0 0 0 33 14 2 0 0 0 0 33 24 1 0 0 0 0 34 16 1 0 0 0 0 34 20 1 0 0 0 0 35 20 1 0 0 0 0 35 23 1 0 0 0 0 36 19 1 0 0 0 0 37 21 1 0 0 0 0 38 22 1 0 0 0 0 39 21 1 0 0 0 0 40 22 1 0 0 0 0 41 30 1 0 0 0 0 41 37 1 0 0 0 0 42 29 1 0 0 0 0 43 25 1 1 0 0 0 43 28 1 0 0 0 0 44 26 1 0 0 0 0 44 27 1 0 0 0 0 45 31 1 0 0 0 0 45 38 1 0 0 0 0 46 42 1 0 0 0 0 47 36 1 0 0 0 0 48 18 1 0 0 0 0 48 23 1 0 0 0 0 49 33 1 0 0 0 0 49 36 1 0 0 0 0 49 46 1 0 0 0 0 50 32 2 0 0 0 0 41 50 1 1 0 0 0 51 32 1 0 0 0 0 42 52 1 6 0 0 0 53 47 2 0 0 0 0 49 54 1 1 0 0 0 55 10 1 0 0 0 0 37 55 1 6 0 0 0 56 11 1 0 0 0 0 38 56 1 1 0 0 0 57 24 1 0 0 0 0 57 46 1 0 0 0 0 58 30 1 0 0 0 0 58 39 1 0 0 0 0 59 31 1 0 0 0 0 59 40 1 0 0 0 0 60 35 1 0 0 0 0 60 47 1 0 0 0 0 40 61 1 6 0 0 0 44 61 1 1 0 0 0 39 62 1 1 0 0 0 45 62 1 6 0 0 0 63 34 1 0 0 0 0 48 63 1 6 0 0 0 64 43 1 0 0 0 0 64 48 1 0 0 0 0 65 12 1 0 0 0 0 66 13 1 0 0 0 0 14 67 1 4 0 0 0 68 15 1 0 0 0 0 26 69 1 6 0 0 0 28 70 1 1 0 0 0 30 71 1 6 0 0 0 31 72 1 6 0 0 0 34 73 1 1 0 0 0 35 74 1 1 0 0 0 36 75 1 6 0 0 0 37 76 1 1 0 0 0 38 77 1 6 0 0 0 39 78 1 1 0 0 0 40 79 1 1 0 0 0 41 80 1 6 0 0 0 42 81 1 1 0 0 0 43 82 1 6 0 0 0 44 83 1 6 0 0 0 45 84 1 6 0 0 0 46 85 1 1 0 0 0 M END > CHEM043982 > chemdb > [H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@]([H])(O[C@@]3([H])C[C@@]([H])(OC)[C@]([H])(N=C(C)O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C([H])\C([H])=C2CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C(C)C)[C@@]([H])(C)C=C1)[C@]23O > InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14?/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1 > WPNHOHPRXXCPRA-HEWAJIITSA-N > C49H73NO14 > 900.116 > 899.503106035 > 14 > 137 > 99.33108497021743 > 0 > 3 > 0 > 0 > N-[(2S,3R,4R,6S)-6-{[(2S,3R,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]ethanimidic acid > 4.02 > 5.935433193333333 > -5.23 > 1 > 7 > 0 > 12.55354125051769 > 5.741002195329075 > 2.64122434104189 > 182.42 > 238.20180000000005 > 8 > 0 > 5.31e-03 g/l > N-[(2S,3R,4R,6S)-6-{[(2S,3R,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]ethanimidic acid > 0 > Eprinomectin > 159628-36-1 $$$$