71752078 -OEChem-04192400392D 123128 0 1 0 0 0 0 0999 V2000 4.4255 -2.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -3.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 2.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2289 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2385 1.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1426 -0.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -2.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6659 3.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 0.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 1.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 -0.4153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 1.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -0.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5064 -0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 0.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6347 -1.2427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1978 1.1316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6106 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5064 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -1.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3724 -0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 2.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3724 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 -2.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3884 -2.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 2.8582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1320 -3.2898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2824 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2905 -1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 -1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1584 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -4.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 4.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -1.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 -0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 -1.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 1.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -0.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -0.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -1.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 0.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 1.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 -1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 1.9226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 0.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 0.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -3.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 3.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 0.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 2.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3632 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.8380 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.7804 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7283 2.4200 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 3.8548 2.4964 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8639 1.9138 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 6.4350 -2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -1.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -1.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1231 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 3.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 4.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 3.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8011 -4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5640 -4.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9962 -4.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 3.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8505 -2.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6965 -2.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 -1.6176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -4.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6831 -0.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 4.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -4.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 -5.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -4.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 2.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -3.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -4.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -3.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 4.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 4.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 1 0 0 0 1 55 1 0 0 0 0 2 38 1 0 0 0 0 2 40 1 0 0 0 0 26 3 1 6 0 0 0 3 98 1 0 0 0 0 34 4 1 1 0 0 0 4107 1 0 0 0 0 5 40 1 0 0 0 0 5 53 1 0 0 0 0 37 6 1 6 0 0 0 6 58 1 0 0 0 0 7 35 2 0 0 0 0 8 42 1 0 0 0 0 8112 1 0 0 0 0 9 43 2 0 0 0 0 10 54 2 0 0 0 0 11 55 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 70 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 30 1 0 0 0 0 15 54 1 0 0 0 0 15 97 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 20 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 1 0 0 0 24 73 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 31 1 0 0 0 0 27 75 1 0 0 0 0 28 34 1 0 0 0 0 28 41 1 1 0 0 0 28 76 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 77 1 0 0 0 0 30 35 1 0 0 0 0 31 37 1 0 0 0 0 31 47 1 6 0 0 0 31 78 1 0 0 0 0 32 35 1 0 0 0 0 32 42 1 0 0 0 0 33 38 2 0 0 0 0 33 43 1 0 0 0 0 34 39 1 0 0 0 0 34 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 48 1 0 0 0 0 37 83 1 0 0 0 0 38 46 1 0 0 0 0 39 49 1 1 0 0 0 39 50 1 0 0 0 0 39 84 1 0 0 0 0 40 43 1 0 0 0 0 40 51 1 1 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 46 2 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 46 52 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 47 96 1 0 0 0 0 48 53 2 0 0 0 0 48 99 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 50 56 2 0 0 0 0 50103 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 53111 1 0 0 0 0 54 57 1 0 0 0 0 55 60 1 0 0 0 0 56 59 1 0 0 0 0 56113 1 0 0 0 0 57 59 2 0 0 0 0 57 61 1 0 0 0 0 58114 1 0 0 0 0 58115 1 0 0 0 0 58116 1 0 0 0 0 59117 1 0 0 0 0 60118 1 0 0 0 0 60119 1 0 0 0 0 60120 1 0 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 61123 1 0 0 0 0 M ISO 6 88 2 89 2 90 2 91 2 92 2 93 2 M END > 71752078 > 1 > 1870 > 14 > 5 > 5 > AAADcfB/vAAAAAAAAAAAAAAAAAAAASIAAAA8QIAAAAAAAEABAAAAHgAQCAAADRzhmAYDDoPABgCoA6XyXAKCCAAkIAAIiAHsCNicNzaG9T+meWCl9BeMucf4//7u4AADCAAYAADAAAYQADAAAAAAAAAAAA== > [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate > acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-13-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]yl] ester > [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate > [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate > [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate > acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester > InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1/i1D3,2D3 > ATEBXHFBFRCZMA-LYNPNESPSA-N > 6.3 > 852.47916928 > C46H62N4O11 > 853.0 > CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C > [2H]C([2H])([2H])C(CN1CCC2(CC1)NC3=C4C(=O)C5=C(C3=N2)C6=C(C(=C5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(/C(=O)N4)\C)C)O)C)O)C)OC(=O)C)C)OC)C)C([2H])([2H])[2H] > 206 > 852.47916928 > 0 > 61 > 9 > 0 > 3 > 0 > 6 > 1 > -1 > 1 5 255 > 27 1 5 24 36 5 25 32 8 25 33 8 28 41 5 26 3 6 31 47 6 32 42 8 33 38 8 38 46 8 39 49 5 34 4 5 40 51 5 42 46 8 37 6 6 $$$$