Showing NP-Card for (1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate (NP0321116)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-11 23:08:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-11 23:08:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0321116 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate is found in Tripterygium wilfordii. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)Mrv1652309122201082D 63 68 0 0 1 0 999 V2000 4.4677 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 0.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4191 -0.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -1.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1138 1.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6251 1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7458 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3748 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -3.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -0.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1929 0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 1.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0243 -0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -2.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -1.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6682 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 36 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 6 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 50 61 1 0 0 0 0 20 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 M END 3D MOL for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)RDKit 3D 112117 0 0 0 0 0 0 0 0999 V2000 -6.2561 -3.2558 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 -2.3159 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -1.9504 -2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -1.7892 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 -0.8623 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -0.4649 -0.2811 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3635 0.1495 0.7048 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 -0.1428 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 -0.8250 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 -1.0960 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -1.2198 2.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 1.6348 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5340 2.2536 0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 2.9286 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 3.5965 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 3.0390 2.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.3789 0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9864 1.7844 -1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1479 2.6090 -1.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 0.5064 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5375 0.9004 0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 2.0438 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0772 1.7745 2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 3.2370 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 3.2329 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 4.0360 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 4.4298 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 4.5904 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 5.8816 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 6.4937 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 5.7859 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 4.5442 0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 3.9216 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 2.5394 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 1.4873 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 0.1027 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9448 0.1902 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -0.7872 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -1.0901 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -0.5134 -1.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 -2.0168 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 -2.2663 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -3.1606 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 -3.8185 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 -3.5824 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -2.6803 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.3822 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -0.0001 -2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -1.0692 -0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -1.2382 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2985 -1.7738 0.1108 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1191 -3.1193 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -3.5769 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -5.0358 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -2.8072 2.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -1.7556 0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4107 -2.9166 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -3.8531 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -5.0818 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -3.5842 1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -0.0718 -1.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8892 -0.2881 -3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 0.8910 -1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2925 -2.8733 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -4.2487 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 -3.4726 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -1.5301 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -0.0581 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -0.3452 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -0.9102 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -0.4106 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1908 -2.1250 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2917 1.8494 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8228 4.4918 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 2.9045 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 3.8600 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 3.4410 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 1.7099 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 3.0797 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 0.7474 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.5591 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 1.9285 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 3.3693 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 4.1286 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 6.4623 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 7.4922 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 6.2240 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 2.3670 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 2.4406 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 1.4054 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 1.8507 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.8611 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.7377 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 0.5129 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 -1.7421 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5899 -3.2933 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 -4.5179 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 -4.1141 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -2.5438 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -2.0155 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.2337 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -5.1450 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -5.4061 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -5.5890 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -1.7899 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -5.9134 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -5.3765 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -4.9776 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -1.3687 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 0.1563 -3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 0.2240 -3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 1.3479 -2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 1 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 1 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 36 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 2 0 51 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 2 0 50 61 1 0 61 62 1 0 61 63 1 6 20 6 1 0 61 20 1 0 56 6 1 0 22 17 1 0 33 28 1 0 46 41 1 0 1 64 1 0 1 65 1 0 1 66 1 0 5 67 1 0 5 68 1 0 7 69 1 1 10 70 1 0 10 71 1 0 10 72 1 0 12 73 1 1 15 74 1 0 15 75 1 0 15 76 1 0 17 77 1 6 18 78 1 6 19 79 1 0 23 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 29 85 1 0 30 86 1 0 31 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 37 92 1 0 37 93 1 0 37 94 1 0 42 95 1 0 43 96 1 0 44 97 1 0 45 98 1 0 46 99 1 0 50100 1 6 51101 1 1 54102 1 0 54103 1 0 54104 1 0 56105 1 1 59106 1 0 59107 1 0 59108 1 0 62109 1 0 62110 1 0 62111 1 0 63112 1 0 M END 3D SDF for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)Mrv1652309122201082D 63 68 0 0 1 0 999 V2000 4.4677 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 0.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4191 -0.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -1.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1138 1.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6251 1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7458 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.4172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3748 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -3.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -3.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -0.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1929 0.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 1.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0243 -0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -2.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -1.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6682 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 36 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 6 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 50 61 1 0 0 0 0 20 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 M END > <DATABASE_ID> NP0321116 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O > <INCHI_IDENTIFIER> InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29?,30-,31+,32?,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1 > <INCHI_KEY> VMWSZLNWXFHOTG-QFCRRUJASA-N > <FORMULA> C43H49NO19 > <MOLECULAR_WEIGHT> 883.853 > <EXACT_MASS> 883.289878362 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 86.78876263163438 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate > <JCHEM_LOGP> 0.7314916069999978 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.646955922391435 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.664339356530085 > <JCHEM_PKA_STRONGEST_BASIC> 2.714854837251238 > <JCHEM_POLAR_SURFACE_AREA> 272.97999999999996 > <JCHEM_REFRACTIVITY> 205.12459999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)PDB for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 C UNK 0 8.340 -0.531 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.517 -0.693 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 6.716 -2.201 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 4.993 0.492 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 3.257 0.250 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.253 1.510 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.823 1.063 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 4.516 -0.522 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 4.465 -2.346 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.231 -2.937 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 3.040 -3.632 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.189 2.150 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.812 3.537 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 7.243 3.911 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.184 5.117 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.979 4.295 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 4.586 3.674 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.214 3.346 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 3.034 2.026 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.915 3.142 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.283 4.802 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.922 5.114 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.259 6.633 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.344 5.903 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 6.934 5.852 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 7.802 4.512 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.750 5.951 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 8.189 2.954 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.669 3.380 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.778 2.312 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.408 0.817 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 8.928 0.391 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 7.819 1.459 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.802 0.118 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.370 -0.654 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.724 -0.779 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.566 -2.023 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 3.605 -2.711 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 3.749 -4.720 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 3.122 -6.197 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 5.456 -5.049 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.733 -4.188 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.117 -4.863 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.225 -6.400 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.948 -7.261 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.564 -6.585 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.239 0.065 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 0.728 -0.731 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 0.906 1.393 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.604 2.222 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.486 0.719 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.227 0.765 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.844 1.145 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.178 0.245 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.768 2.436 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.005 0.299 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.045 -1.484 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.374 -2.694 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.369 -4.339 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.885 -3.264 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 0.366 3.421 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.247 3.868 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.157 5.005 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 20 56 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 17 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 12 18 22 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 6 21 61 CONECT 21 20 22 CONECT 22 21 17 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 28 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 47 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 41 CONECT 47 36 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 61 CONECT 51 50 52 56 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 51 6 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 50 20 62 63 CONECT 62 61 CONECT 63 61 MASTER 0 0 0 0 0 0 0 0 63 0 136 0 END 3D PDB for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)SMILES for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O INCHI for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29?,30-,31+,32?,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1 Structure for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)3D Structure for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H49NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 883.8530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 883.28988 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29?,30-,31+,32?,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VMWSZLNWXFHOTG-QFCRRUJASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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