440646 -OEChem-03282413452D 120122 0 1 0 0 0 0 0999 V2000 16.5731 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3051 -1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7692 -1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -0.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5731 0.9420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4391 1.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3051 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5731 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3051 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -2.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3051 -2.0580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5731 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 1.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1711 -2.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8410 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0372 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9750 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 0.9420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9032 -2.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2429 1.4420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9032 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7692 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6352 -2.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 0.9420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7788 1.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9128 0.9420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9128 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5827 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 3.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8369 0.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9760 1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5172 -0.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9157 0.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3610 -0.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9625 -1.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9157 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5172 1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9760 -2.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8420 -1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9625 -1.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3610 -2.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1701 1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7726 -3.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5697 -3.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4425 0.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2395 0.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8191 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8191 -3.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -4.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 -3.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3270 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7070 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0870 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4357 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6386 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3735 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5765 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5720 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4401 -2.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7799 1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2832 -3.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9032 -4.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5232 -3.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8629 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5720 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9094 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3252 -3.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1722 -2.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9452 -2.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -0.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -0.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 -1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -0.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 -0.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 3.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 3.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 2.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 2.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 3.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 3.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 31 3 1 6 0 0 0 3 94 1 0 0 0 0 4 35 2 0 0 0 0 5 36 2 0 0 0 0 40 6 1 1 0 0 0 6104 1 0 0 0 0 41 7 1 6 0 0 0 7 46 1 0 0 0 0 42 8 1 1 0 0 0 8 47 1 0 0 0 0 9 47 2 0 0 0 0 49 10 1 1 0 0 0 10117 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 52 2 0 0 0 0 13 53 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 55 1 6 0 0 0 16 19 1 0 0 0 0 16 26 1 1 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 22 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 6 0 0 0 20 63 1 0 0 0 0 21 24 1 1 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 1 0 0 0 23 67 1 0 0 0 0 24 29 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 30 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 32 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 31 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 1 0 0 0 32 35 1 0 0 0 0 32 86 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 40 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 40 41 1 0 0 0 0 40100 1 0 0 0 0 41 42 1 0 0 0 0 41101 1 0 0 0 0 42 43 1 0 0 0 0 42102 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43103 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 44107 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48114 1 0 0 0 0 48115 1 0 0 0 0 49 50 1 0 0 0 0 49116 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 54120 1 0 0 0 0 M END > 440646 > 1 > 1360 > 13 > 3 > 21 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAQAAAAAkSAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAoDQCAAAAAAgAAAACAEAAEgRFBYAIAAiUAAFoAAPMQOK7vzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate > (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furanyl)propanoic acid [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] ester > [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate > [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate > [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxidanylidene-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl] (3R)-3-[4-methyl-2,5-bis(oxidanylidene)furan-3-yl]-3-oxidanyl-propanoate > (3R)-3-(2,5-diketo-4-methyl-3-furyl)-3-hydroxy-propionic acid [(1R,2R,3R,6S,7S,10R)-3,7-dihydroxy-1-isopropyl-5-keto-10-[(2S,3S,6R,8S,9R)-8-[(3S)-4-keto-3-methyl-pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2-methoxy-6-methyl-undecyl] ester > InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 > RFCWHQNNCOJYTR-IRCAEPKSSA-N > 4.9 > 766.45034216 > C41H66O13 > 767.0 > CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3=C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C > C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C > 192 > 766.45034216 > 0 > 54 > 13 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 1 6 49 10 5 15 55 6 16 26 5 20 27 6 21 24 5 23 28 5 31 3 6 32 34 5 33 37 5 40 6 5 41 7 6 42 8 5 $$$$