145740407 CDK 1019211303 46 50 0 0 0 0 0 0 0 0999 V2000 7.7961 2.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 -3.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -3.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 3.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4101 3.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 1.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -2.0523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5413 -1.2273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8268 -2.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1124 -2.0523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3616 -2.4704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3219 -0.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3549 -3.3297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8268 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -3.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3219 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -0.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5832 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -3.3356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3855 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1544 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5126 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 2.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7689 2.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2180 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5762 2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8325 3.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2815 4.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -2.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -4.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 35 1 0 0 0 0 18 2 1 1 0 0 0 28 3 1 6 0 0 0 4 32 2 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 42 1 6 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 44 1 6 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 1 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 45 1 6 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 46 1 1 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 27 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 28 1 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:181166 > 2-((4R)-N-Benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid > 2 > 2-[benzyl-[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid > C33H51NO6S > 589.830 > 589.34371 > 0 > S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)CC5=CC=CC=C5 > InChI=1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1 > HVNRNWTTWOOXEC-KEWKXRTMSA-N $$$$