101818 -OEChem-03311014132D 66 69 0 1 0 0 0 0 0999 V2000 7.0628 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.8477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2945 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -3.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 0.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 0.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.3974 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 24 2 1 6 0 0 0 2 63 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 1 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 6 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 1 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 1 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 6 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 23 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 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 25 1 0 0 0 0 20 26 1 6 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 101818 > 1 > 670 > 4 > 3 > 4 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAETIAAAAGgAACAAADxSggAICCAAAAgCIAgDQCAAAAAAgAAAACAEAAAgAEBIAAAAAQAAEwAAIAAOIyPCPgAAAAAAAAABAAAYAACAAAAAACAAAAA== > (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid > InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 > XWJTYEGVQBFZHI-IMPNNSMHSA-N > 3.5 > 390.27701 > C24H38O4 > 390.55612 > CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O > C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O > 77.8 > 390.27701 > 0 > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 12 1 6 11 31 6 24 2 6 20 26 6 5 21 5 6 29 6 7 22 5 8 30 5 $$$$