5281316 -OEChem-09272320512D 86 89 0 1 0 0 0 0 0999 V2000 10.4473 -1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -0.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 0.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 2.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7312 3.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3740 4.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -1.7518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9174 -0.7518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0514 -2.2518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1854 -1.7518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8637 -0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8637 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4473 -1.2518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0514 -0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 -2.2587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1854 -0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -2.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 0.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2674 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -3.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -2.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2238 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4850 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -3.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4635 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7742 2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7527 2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5464 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9589 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0418 3.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0203 4.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 -2.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -2.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4010 -2.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7290 -1.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 0.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 0.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -2.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -3.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 -3.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 -2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -3.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 0.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 0.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -0.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -1.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 -1.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -1.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 -4.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -2.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 -1.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 1.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 0.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5863 0.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -5.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -5.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -5.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -5.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -4.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8776 1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 3.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1531 3.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4186 4.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9398 3.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3522 1.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0867 1.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5656 1.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1482 3.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6270 4.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8925 4.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 1 64 1 0 0 0 0 2 18 2 0 0 0 0 22 3 1 1 0 0 0 3 68 1 0 0 0 0 28 4 1 1 0 0 0 4 76 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 6 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 1 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 6 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 6 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 M END > 5281316 > 1 > 1210 > 8 > 3 > 6 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAFBIAIQACUAAFwAAIIYOKzPDPgAAAAAAAAACAAAYAACAAAYAADAAAAA== > [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate > acetic acid [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] ester > [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate > [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate > [(E,6R)-2-methyl-6-oxidanyl-5-oxidanylidene-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-2,16-bis(oxidanyl)-3,11-bis(oxidanylidene)-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] ethanoate > acetic acid [(E,5R)-5-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-3,11-diketo-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester > InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 > IXQKXEUSCPEQRD-DKRGWESNSA-N > 2.6 > 558.31926842 > C32H46O8 > 558.7 > CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O > CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O > 138 > 558.31926842 > 0 > 40 > 9 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 15 1 6 10 21 5 11 41 5 12 24 5 13 42 6 17 48 6 22 3 5 28 4 5 9 20 6 $$$$