CDK 1030232202 69 70 0 0 0 0 0 0 0 0999 V2000 1.0252 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 1.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6910 2.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6333 -0.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9045 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 3.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -1.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 4.5428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6083 4.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -1.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 5.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 5.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 5.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 5.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -2.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -1.6784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -3.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 5.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0049 6.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -1.3485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6631 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 5.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 6.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 -0.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 6.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 5.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 6.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4136 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 4.8861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9814 6.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 6.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 7.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0596 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7635 0.4961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0347 4.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9770 1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6394 4.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5246 3.6842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 5.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 6.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0079 2.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6544 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1764 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 2.9280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1418 4.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8306 2.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6756 3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 3.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 19 10 1 0 0 0 0 12 20 1 0 0 0 0 21 15 1 0 0 0 0 15 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 21 25 1 0 0 0 0 21 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 32 27 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 6 0 0 0 35 39 1 0 0 0 0 35 40 1 1 0 0 0 37 41 1 0 0 0 0 37 42 1 6 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 48 44 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 2 0 0 0 0 53 46 1 0 0 0 0 48 54 1 0 0 0 0 48 55 1 1 0 0 0 53 56 1 0 0 0 0 53 57 1 1 0 0 0 54 58 2 0 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 57 64 1 0 0 0 0 65 59 1 1 0 0 0 59 66 1 0 0 0 0 62 67 2 0 0 0 0 65 68 1 0 0 0 0 66 69 1 0 0 0 0 62 65 1 0 0 0 0 68 69 1 0 0 0 0 M END > CHEBI:219125 > Urumamide > 2 > (3S,6S,9S,12R,15S,18S,21S,22R,25S,28S)-15-[(2S)-butan-2-yl]-22-ethyl-4,7,9,10,16,21-hexamethyl-6,18-bis(2-methylpropyl)-3,12,25-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,23,26-octazabicyclo[26.3.0]hentriacontane-2,5,8,11,14,17,20,24,27-nonone > C51H90N8O10 > 975.327 > 974.67799 > 0 > O=C1O[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@@H]([C@@H](C(N[C@H](C(N([C@H]1[C@H](CC)C)C)=O)CC(C)C)=O)C)CC)=O)C(C)C)=O)C(C)C)C)CC(C)C)C)C)C)C(C)C > InChI=1S/C51H90N8O10/c1-20-32(13)41-51(68)69-42(31(11)12)50(67)55(16)34(15)46(63)56(17)38(26-28(5)6)48(65)57(18)40(30(9)10)49(66)59-24-22-23-37(59)44(61)54-39(29(7)8)45(62)52-35(21-2)33(14)43(60)53-36(25-27(3)4)47(64)58(41)19/h27-42H,20-26H2,1-19H3,(H,52,62)(H,53,60)(H,54,61)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+/m0/s1 > QSZUTKACGNSKBA-IBIXCCNUSA-N $$$$