70583038 -OEChem-04182422432D 68 70 0 1 0 0 0 0 0999 V2000 6.0319 4.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 4.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 5.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 4.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 3.7182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3931 2.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5271 2.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6610 2.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3393 4.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5271 4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 3.7182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7510 2.2113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9229 3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 4.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 8.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 8.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 4.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 4.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 2.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 2.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 0.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 1.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 4.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 5.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 4.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 3.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 3.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 5.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 4.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 3.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5074 3.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4382 4.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 9.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 9.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 7.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 7.7041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 7.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 7.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 8.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 9.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 8.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 8.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 52 1 0 0 0 0 13 2 1 1 0 0 0 2 53 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 58 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 6 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 20 24 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 25 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 70583038 > 1 > 726 > 5 > 3 > 3 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA== > butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one > butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one > butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one > butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one > butane;(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one > (8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;n-butane > InChI=1S/C21H28O5.C4H10/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-3-4-2/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;3-4H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-;/m0./s1 > QJJGIRTUGCIDPL-WDCKKOMHSA-N > 418.27192431 > C25H38O5 > 418.6 > CCCC.CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O > CCCC.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O > 94.8 > 418.27192431 > 0 > 30 > 7 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 10 1 6 14 21 5 13 2 5 6 17 5 7 31 6 8 32 5 9 33 6 $$$$