221493 -OEChem-11030914392D 69 72 0 1 0 0 0 0 0999 V2000 7.0628 1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.0226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.5226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.5294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.2821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4587 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 59 1 0 0 0 0 16 2 1 6 0 0 0 2 62 1 0 0 0 0 25 3 1 6 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 1 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 6 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 221493 > 1 > 637 > 5 > 4 > 4 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA== > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid > InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 > BHQCQFFYRZLCQQ-OELDTZBJSA-N > 3.6 > 408.287574 > C24H40O5 > 408.5714 > CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C > C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C > 98 > 408.287574 > 0 > 29 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 12 1 6 10 23 5 11 33 6 14 37 5 16 2 6 21 27 6 25 3 6 6 20 5 7 30 6 8 31 5 9 32 6 $$$$