71305075 -OEChem-05112415262D 83 85 0 1 0 0 0 0 0999 V2000 4.3193 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 9.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 4.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1212 9.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 11.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 7.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9288 6.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0628 6.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1968 6.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2868 6.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8750 7.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0628 8.0245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1968 7.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 4.9760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8750 6.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 4.9830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4586 7.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 4.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 6.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 8.7797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3433 4.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 7.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 6.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 4.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1642 8.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 9.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 9.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 5.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 6.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 7.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 8.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 8.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 7.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 5.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 5.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 4.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 6.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 7.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 3.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 3.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 7.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 7.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 8.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 9.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 8.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 9.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 3.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 7.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 7.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 7.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 6.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 5.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 5.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 9.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 8.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 8.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 9.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 9.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 9.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 10.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 10.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 11.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 11.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 35 1 0 0 0 0 17 2 1 6 0 0 0 2 66 1 0 0 0 0 21 3 1 6 0 0 0 3 69 1 0 0 0 0 30 4 1 6 0 0 0 4 73 1 0 0 0 0 5 34 2 0 0 0 0 6 82 1 0 0 0 0 7 36 1 0 0 0 0 7 83 1 0 0 0 0 10 34 1 0 0 0 0 10 76 1 0 0 0 0 10 77 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 1 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 6 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 1 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 6 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 1 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 6 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 35 36 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > 71305075 > 1 > 758 > 8 > 6 > 6 > AAADcfB6PABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgQQCAAADxSlwAKCAABAAoIIAAEQEHBAAAAAAAAAAAEAAAAAEBIAgAAAQAAEEAAAAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA== > 2-hydroxyethanesulfonic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide > 2-hydroxyethanesulfonic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide > 2-hydroxyethanesulfonic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide > 2-hydroxyethanesulfonic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;2-oxidanylethanesulfonic acid > 2-hydroxyethanesulfonic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeramide > InChI=1S/C24H41NO4.C2H6O4S/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27;3-1-2-7(4,5)6/h13-20,22,26-28H,4-12H2,1-3H3,(H2,25,29);3H,1-2H2,(H,4,5,6)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 > MLVQWJYBCUFSMY-TUJRSCDTSA-N > 533.30223863 > C26H47NO8S > 533.7 > CC(CCC(=O)N)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.C(CS(=O)(=O)O)O > C[C@H](CCC(=O)N)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C(CS(=O)(=O)O)O > 187 > 533.30223863 > 0 > 36 > 11 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 11 25 5 12 37 6 13 38 5 14 39 6 15 28 5 16 40 6 19 44 5 17 2 6 26 32 6 21 3 6 30 4 6 $$$$