10789991 -OEChem-05072423032D 81 84 0 1 0 0 0 0 0999 V2000 2.5357 -3.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 4.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.4436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.9504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4586 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.8116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -2.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.9993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -4.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8674 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3564 3.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6599 4.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 72 1 0 0 0 0 2 21 2 0 0 0 0 3 32 1 0 0 0 0 3 81 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 6 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 1 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 6 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 6 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 2 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 10789991 > 1 > 866 > 3 > 2 > 5 > AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIzPDPgAAAAAAAAABAAAYAADAAAQAACAAAAA== > (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,1R)-6-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-oxidanyl-hept-5-en-2-yl]-3-oxidanyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,1R)-6-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one > InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 > AZPOACUDFJKUHJ-GPEQXWBKSA-N > 6.7 > 456.36034539 > C30H48O3 > 456.7 > CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C > C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C > 57.5 > 456.36034539 > 0 > 33 > 7 > 0 > 1 > 0 > 0 > 1 > 5 > 1 5 255 > 22 1 5 12 39 6 16 28 6 4 17 5 5 19 6 6 34 6 7 24 5 $$$$