16396239 -OEChem-05112410022D 65 69 0 1 0 0 0 0 0999 V2000 9.1251 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -3.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1454 3.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.6474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1251 0.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 -1.1474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3931 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4831 -1.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0713 0.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2591 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0713 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 -2.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 -2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 1.6079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6084 -1.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4908 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7956 2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3848 3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3353 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -1.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -0.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 0.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6087 -1.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4932 -2.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 -2.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 -0.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -3.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7451 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -3.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8197 1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6621 -1.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -3.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1942 3.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 56 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 27 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 1 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 27 1 1 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 1 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 16396239 > 1 > 923 > 7 > 2 > 3 > AAADcfB6OAAAAAAAAAAAAAAAAAAAAYIAAAAwYMAAAAAAAGDAAAAAHgAACAAAD1ShgAICCAAABgCYBCDSCAAAAAAgAAAICAAAAEgAhAIAIQACUAAFgAAIIYvA4PwPgAAAAAAAAADAAAYQADAAAYAADAAAAA== > [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate > acetic acid [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester > [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate > [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate > [(9S,10R,13R,17R)-10-cyano-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate > acetic acid [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-17-(5-keto-2H-furan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester > InChI=1S/C25H33NO6/c1-15(27)31-16-5-10-23(14-26)17-6-9-22(2)19(20-3-4-21(28)32-20)8-12-25(22,30)18(17)7-11-24(23,29)13-16/h3-4,16-20,29-30H,5-13H2,1-2H3/t16?,17-,18?,19-,20?,22+,23-,24?,25?/m0/s1 > SHENECVDVUHQOP-KXAJBXPLSA-N > 2.6 > 443.23078777 > C25H33NO6 > 443.5 > CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5C=CC(=O)O5)C)C#N > CC(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@@H](CCC4(C3CCC2(C1)O)O)C5C=CC(=O)O5)C)C#N > 117 > 443.23078777 > 0 > 32 > 4 > 5 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 8 1 3 10 18 3 11 34 6 12 27 5 13 35 5 16 2 3 24 28 3 26 4 3 9 22 5 $$$$