Showing NP-Card for {[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid (NP0148470)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-02 04:13:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-02 04:13:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0148470 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | {[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on {[(7R,9S,10R,11S,12Z,14S,15S,16Z,18Z,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]Heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)Mrv1652307042106573D 98100 0 0 0 0 999 V2000 2.2770 -3.3721 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -2.6409 -2.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.4027 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.3346 -3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.4623 -4.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.8883 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 1.1071 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.0976 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -1.3191 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -2.7485 -0.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2635 -3.3346 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3167 -4.8220 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.2166 1.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7025 -3.4136 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2493 -4.2878 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -5.3360 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.0153 1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1046 -1.4200 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.0193 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7746 -1.9695 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -1.1678 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.0840 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 0.7089 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.9026 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4159 1.6849 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.7492 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 2.5338 2.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.0853 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9726 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1011 2.7161 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 4.0573 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.2531 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 1.1068 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 2.1587 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.3012 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 4.5290 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 3.4003 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 4.5844 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.4792 -0.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.3526 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9288 3.2047 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.4215 1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3439 2.0783 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.9526 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 0.9015 2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0316 0.0590 3.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.0784 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1195 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -3.3917 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -3.1264 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -4.4554 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -1.3929 -4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.7225 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -3.0243 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -3.4180 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.8211 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.1748 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.1052 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -5.4011 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2691 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -4.0235 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -3.7607 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -5.9146 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -6.0806 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -4.9988 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.5824 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -2.0369 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -3.0734 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -1.3491 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -1.6949 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -2.9816 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.5184 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 1.3061 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 1.4071 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.0578 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.4207 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 3.5080 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 2.0451 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.6220 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 4.5749 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 4.5433 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 4.1162 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.8653 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 0.1054 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 2.0633 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 5.3955 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 4.3633 -3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 4.8486 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 4.4377 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.1652 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 3.5148 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.8109 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 4.1611 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 3.6466 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.2132 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.7225 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.9558 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.3709 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 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 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 9 3 1 0 0 0 0 39 7 1 0 0 0 0 48 8 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 6 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 1 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 6 0 0 0 18 67 1 0 0 0 0 19 68 1 6 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 29 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 40 89 1 6 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 45 95 1 1 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 M END 3D MOL for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)RDKit 3D 98100 0 0 0 0 0 0 0 0999 V2000 2.2770 -3.3721 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -2.6409 -2.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.4027 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.3346 -3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.4623 -4.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.8883 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 1.1071 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.0976 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -1.3191 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -2.7485 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -3.3346 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3167 -4.8220 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.2166 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -3.4136 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2493 -4.2878 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -5.3360 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.0153 1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1046 -1.4200 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.0193 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7746 -1.9695 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -1.1678 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.0840 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 0.7089 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.9026 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4159 1.6849 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.7492 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 2.5338 2.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.0853 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9726 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1011 2.7161 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 4.0573 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.2531 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 1.1068 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 2.1587 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.3012 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 4.5290 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 3.4003 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 4.5844 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.4792 -0.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.3526 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9288 3.2047 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.4215 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 2.0783 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.9526 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 0.9015 2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0316 0.0590 3.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.0784 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1195 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -3.3917 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -3.1264 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -4.4554 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -1.3929 -4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.7225 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -3.0243 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -3.4180 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.8211 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.1748 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.1052 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -5.4011 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2691 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -4.0235 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -3.7607 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -5.9146 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -6.0806 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -4.9988 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.5824 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -2.0369 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -3.0734 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -1.3491 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -1.6949 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -2.9816 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.5184 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 1.3061 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 1.4071 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.0578 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.4207 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 3.5080 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 2.0451 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.6220 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 4.5749 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 4.5433 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 4.1162 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.8653 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 0.1054 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 2.0633 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 5.3955 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 4.3633 -3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 4.8486 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 4.4377 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.1652 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 3.5148 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.8109 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 4.1611 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 3.6466 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.2132 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.7225 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.9558 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.3709 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 24 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 9 3 1 0 39 7 1 0 48 8 1 0 1 49 1 0 1 50 1 0 1 51 1 0 5 52 1 0 6 53 1 0 10 54 1 0 10 55 1 0 11 56 1 6 12 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 1 16 63 1 0 16 64 1 0 16 65 1 0 17 66 1 6 18 67 1 0 19 68 1 6 20 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 23 73 1 0 23 74 1 0 23 75 1 0 24 76 1 1 27 77 1 0 27 78 1 0 29 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 40 89 1 6 41 90 1 0 41 91 1 0 41 92 1 0 42 93 1 0 42 94 1 0 45 95 1 1 47 96 1 0 47 97 1 0 47 98 1 0 M END 3D SDF for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)Mrv1652307042106573D 98100 0 0 0 0 999 V2000 2.2770 -3.3721 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -2.6409 -2.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.4027 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.3346 -3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.4623 -4.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.8883 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 1.1071 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.0976 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -1.3191 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -2.7485 -0.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2635 -3.3346 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3167 -4.8220 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.2166 1.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7025 -3.4136 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2493 -4.2878 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -5.3360 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.0153 1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1046 -1.4200 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.0193 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7746 -1.9695 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -1.1678 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.0840 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 0.7089 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.9026 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4159 1.6849 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.7492 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 2.5338 2.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.0853 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9726 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1011 2.7161 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 4.0573 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.2531 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 1.1068 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 2.1587 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.3012 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 4.5290 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 3.4003 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 4.5844 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.4792 -0.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.3526 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9288 3.2047 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.4215 1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3439 2.0783 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.9526 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 0.9015 2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0316 0.0590 3.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.0784 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1195 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -3.3917 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -3.1264 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -4.4554 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -1.3929 -4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.7225 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -3.0243 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -3.4180 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.8211 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.1748 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.1052 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -5.4011 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2691 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -4.0235 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -3.7607 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -5.9146 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -6.0806 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -4.9988 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.5824 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -2.0369 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -3.0734 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -1.3491 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -1.6949 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -2.9816 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.5184 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 1.3061 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 1.4071 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.0578 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.4207 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 3.5080 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 2.0451 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.6220 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 4.5749 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 4.5433 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 4.1162 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.8653 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 0.1054 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 2.0633 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 5.3955 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 4.3633 -3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 4.8486 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 4.4377 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.1652 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 3.5148 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.8109 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 4.1611 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 3.6466 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.2132 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.7225 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.9558 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.3709 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 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 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 9 3 1 0 0 0 0 39 7 1 0 0 0 0 48 8 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 6 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 1 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 6 0 0 0 18 67 1 0 0 0 0 19 68 1 6 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 29 79 1 6 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 40 89 1 6 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 45 95 1 1 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 47 98 1 0 0 0 0 M END > <DATABASE_ID> NP0148470 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C2=C3O[C@@]([H])(OC([H])([H])[H])C(=O)C([H])([H])[C@]([H])(N(C3=C1[H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H50N2O11/c1-18-13-23-31-24(17-25(38)32(23)45-8)37(22(5)16-26(39)34(46-9)47-31)33(41)19(2)11-10-12-27(43-6)30(48-35(36)42)21(4)15-20(3)29(40)28(14-18)44-7/h10-12,15,17-18,20,22,27-30,34,38,40H,13-14,16H2,1-9H3,(H2,36,42)/b12-10-,19-11-,21-15-/t18-,20+,22-,27+,28+,29-,30+,34-/m1/s1 > <INCHI_KEY> PXOYKBPAZLTGIM-OJCHSIDUSA-N > <FORMULA> C35H50N2O11 > <MOLECULAR_WEIGHT> 674.788 > <EXACT_MASS> 674.341460438 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 70.50475919240436 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7R,9S,10R,11S,12Z,14S,15S,16Z,18Z,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0^{5,27}]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl carbamate > <ALOGPS_LOGP> 2.96 > <JCHEM_LOGP> 3.9608008749999986 > <ALOGPS_LOGS> -4.59 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.888482737579576 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.086568268032872 > <JCHEM_PKA_STRONGEST_BASIC> 0.0408988630810202 > <JCHEM_POLAR_SURFACE_AREA> 176.31 > <JCHEM_REFRACTIVITY> 179.63590000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.75e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (7R,9S,10R,11S,12Z,14S,15S,16Z,18Z,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0^{5,27}]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl carbamate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)RDKit 3D 98100 0 0 0 0 0 0 0 0999 V2000 2.2770 -3.3721 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -2.6409 -2.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.4027 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.3346 -3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.4623 -4.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 0.8883 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 1.1071 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.0976 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -1.3191 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -2.7485 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -3.3346 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3167 -4.8220 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.2166 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -3.4136 1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2493 -4.2878 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -5.3360 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -2.0153 1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1046 -1.4200 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.0193 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7746 -1.9695 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -1.1678 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.0840 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 0.7089 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.9026 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4159 1.6849 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.7492 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 2.5338 2.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.0853 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9726 0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1011 2.7161 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 4.0573 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.2531 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 1.1068 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 2.1587 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.3012 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 4.5290 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 3.4003 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 4.5844 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.4792 -0.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.3526 -0.2118 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9288 3.2047 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.4215 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 2.0783 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.9526 2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 0.9015 2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0316 0.0590 3.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.0784 4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1195 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -3.3917 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -3.1264 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -4.4554 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -1.3929 -4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.7225 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -3.0243 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -3.4180 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.8211 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.1748 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -5.1052 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -5.4011 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2691 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -4.0235 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -3.7607 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -5.9146 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -6.0806 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -4.9988 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.5824 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -2.0369 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -3.0734 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -1.3491 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -1.6949 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -2.9816 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.5184 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 1.3061 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 1.4071 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.0578 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.4207 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 3.5080 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 2.0451 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.6220 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 4.5749 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 4.5433 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 4.1162 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.8653 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 0.1054 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 2.0633 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 5.3955 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 4.3633 -3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 4.8486 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 4.4377 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.1652 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 3.5148 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.8109 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 4.1611 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 3.6466 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.2132 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -0.7225 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.9558 4.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -0.3709 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 24 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 9 3 1 0 39 7 1 0 48 8 1 0 1 49 1 0 1 50 1 0 1 51 1 0 5 52 1 0 6 53 1 0 10 54 1 0 10 55 1 0 11 56 1 6 12 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 1 16 63 1 0 16 64 1 0 16 65 1 0 17 66 1 6 18 67 1 0 19 68 1 6 20 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 23 73 1 0 23 74 1 0 23 75 1 0 24 76 1 1 27 77 1 0 27 78 1 0 29 79 1 6 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 33 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 40 89 1 6 41 90 1 0 41 91 1 0 41 92 1 0 42 93 1 0 42 94 1 0 45 95 1 1 47 96 1 0 47 97 1 0 47 98 1 0 M END PDB for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.277 -3.372 -3.613 0.00 0.00 C+0 HETATM 2 O UNK 0 3.268 -2.641 -2.980 0.00 0.00 O+0 HETATM 3 C UNK 0 3.081 -1.403 -2.363 0.00 0.00 C+0 HETATM 4 C UNK 0 3.244 -0.335 -3.203 0.00 0.00 C+0 HETATM 5 O UNK 0 3.570 -0.462 -4.549 0.00 0.00 O+0 HETATM 6 C UNK 0 3.070 0.888 -2.647 0.00 0.00 C+0 HETATM 7 C UNK 0 2.746 1.107 -1.314 0.00 0.00 C+0 HETATM 8 C UNK 0 2.596 -0.098 -0.493 0.00 0.00 C+0 HETATM 9 C UNK 0 2.748 -1.319 -0.964 0.00 0.00 C+0 HETATM 10 C UNK 0 2.655 -2.749 -0.491 0.00 0.00 C+0 HETATM 11 C UNK 0 1.264 -3.335 -0.438 0.00 0.00 C+0 HETATM 12 C UNK 0 1.317 -4.822 -0.714 0.00 0.00 C+0 HETATM 13 C UNK 0 0.777 -3.217 1.017 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.703 -3.414 1.143 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.249 -4.288 0.246 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.877 -5.336 0.916 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.332 -2.015 1.042 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.105 -1.420 2.244 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.748 -2.019 0.570 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.775 -1.970 1.655 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.000 -1.168 -0.607 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.431 0.084 -0.546 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.152 0.709 -1.717 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.228 0.903 0.640 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.416 1.685 0.810 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.135 1.749 1.967 0.00 0.00 C+0 HETATM 27 N UNK 0 -6.316 2.534 2.119 0.00 0.00 N+0 HETATM 28 O UNK 0 -4.750 1.085 2.966 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.128 1.973 0.406 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.101 2.716 1.560 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.371 4.057 1.366 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.868 1.253 0.106 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.462 1.107 -1.131 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.428 2.159 -2.103 0.00 0.00 C+0 HETATM 35 C UNK 0 0.199 3.301 -1.852 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.537 4.529 -2.374 0.00 0.00 C+0 HETATM 37 C UNK 0 1.479 3.400 -1.168 0.00 0.00 C+0 HETATM 38 O UNK 0 1.584 4.584 -0.649 0.00 0.00 O+0 HETATM 39 N UNK 0 2.572 2.479 -0.984 0.00 0.00 N+0 HETATM 40 C UNK 0 3.467 3.353 -0.212 0.00 0.00 C+0 HETATM 41 C UNK 0 4.929 3.205 -0.300 0.00 0.00 C+0 HETATM 42 C UNK 0 2.984 3.422 1.238 0.00 0.00 C+0 HETATM 43 C UNK 0 3.344 2.078 1.780 0.00 0.00 C+0 HETATM 44 O UNK 0 4.518 1.953 2.085 0.00 0.00 O+0 HETATM 45 C UNK 0 2.525 0.902 2.001 0.00 0.00 C+0 HETATM 46 O UNK 0 3.032 0.059 3.014 0.00 0.00 O+0 HETATM 47 C UNK 0 2.132 -0.078 4.060 0.00 0.00 C+0 HETATM 48 O UNK 0 2.276 0.120 0.865 0.00 0.00 O+0 HETATM 49 H UNK 0 2.425 -3.392 -4.734 0.00 0.00 H+0 HETATM 50 H UNK 0 1.252 -3.126 -3.343 0.00 0.00 H+0 HETATM 51 H UNK 0 2.445 -4.455 -3.333 0.00 0.00 H+0 HETATM 52 H UNK 0 3.693 -1.393 -4.908 0.00 0.00 H+0 HETATM 53 H UNK 0 3.239 1.722 -3.360 0.00 0.00 H+0 HETATM 54 H UNK 0 3.162 -3.024 0.459 0.00 0.00 H+0 HETATM 55 H UNK 0 3.246 -3.418 -1.162 0.00 0.00 H+0 HETATM 56 H UNK 0 0.537 -2.821 -1.102 0.00 0.00 H+0 HETATM 57 H UNK 0 2.355 -5.175 -0.891 0.00 0.00 H+0 HETATM 58 H UNK 0 0.747 -5.105 -1.621 0.00 0.00 H+0 HETATM 59 H UNK 0 0.958 -5.401 0.158 0.00 0.00 H+0 HETATM 60 H UNK 0 1.058 -2.269 1.473 0.00 0.00 H+0 HETATM 61 H UNK 0 1.292 -4.024 1.572 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.899 -3.761 2.165 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.174 -5.915 1.558 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.220 -6.081 0.140 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.713 -4.999 1.562 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.747 -1.582 0.176 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.266 -2.037 2.977 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.857 -3.073 0.146 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.666 -1.349 1.412 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.325 -1.695 2.657 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.232 -2.982 1.895 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.845 -1.518 -1.648 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.984 1.306 -1.281 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.503 1.407 -2.262 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.614 -0.058 -2.366 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.072 0.421 1.590 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.315 3.508 2.480 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.213 2.045 1.832 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.362 2.622 -0.441 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.668 4.575 0.694 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.396 4.543 2.362 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.426 4.116 0.994 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.338 0.865 0.969 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.147 0.105 -1.411 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.908 2.063 -3.110 0.00 0.00 H+0 HETATM 86 H UNK 0 0.187 5.396 -2.432 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.881 4.363 -3.395 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.342 4.849 -1.720 0.00 0.00 H+0 HETATM 89 H UNK 0 3.321 4.438 -0.542 0.00 0.00 H+0 HETATM 90 H UNK 0 5.302 2.165 -0.202 0.00 0.00 H+0 HETATM 91 H UNK 0 5.246 3.515 -1.341 0.00 0.00 H+0 HETATM 92 H UNK 0 5.511 3.811 0.385 0.00 0.00 H+0 HETATM 93 H UNK 0 3.557 4.161 1.818 0.00 0.00 H+0 HETATM 94 H UNK 0 1.932 3.647 1.362 0.00 0.00 H+0 HETATM 95 H UNK 0 1.528 1.213 2.350 0.00 0.00 H+0 HETATM 96 H UNK 0 2.491 -0.723 4.862 0.00 0.00 H+0 HETATM 97 H UNK 0 1.970 0.956 4.482 0.00 0.00 H+0 HETATM 98 H UNK 0 1.121 -0.371 3.676 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 6 CONECT 5 4 52 CONECT 6 4 7 53 CONECT 7 6 8 39 CONECT 8 7 9 48 CONECT 9 8 10 3 CONECT 10 9 11 54 55 CONECT 11 10 12 13 56 CONECT 12 11 57 58 59 CONECT 13 11 14 60 61 CONECT 14 13 15 17 62 CONECT 15 14 16 CONECT 16 15 63 64 65 CONECT 17 14 18 19 66 CONECT 18 17 67 CONECT 19 17 20 21 68 CONECT 20 19 69 70 71 CONECT 21 19 22 72 CONECT 22 21 23 24 CONECT 23 22 73 74 75 CONECT 24 22 25 29 76 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 77 78 CONECT 28 26 CONECT 29 24 30 32 79 CONECT 30 29 31 CONECT 31 30 80 81 82 CONECT 32 29 33 83 CONECT 33 32 34 84 CONECT 34 33 35 85 CONECT 35 34 36 37 CONECT 36 35 86 87 88 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 7 CONECT 40 39 41 42 89 CONECT 41 40 90 91 92 CONECT 42 40 43 93 94 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 48 95 CONECT 46 45 47 CONECT 47 46 96 97 98 CONECT 48 45 8 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 5 CONECT 53 6 CONECT 54 10 CONECT 55 10 CONECT 56 11 CONECT 57 12 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 14 CONECT 63 16 CONECT 64 16 CONECT 65 16 CONECT 66 17 CONECT 67 18 CONECT 68 19 CONECT 69 20 CONECT 70 20 CONECT 71 20 CONECT 72 21 CONECT 73 23 CONECT 74 23 CONECT 75 23 CONECT 76 24 CONECT 77 27 CONECT 78 27 CONECT 79 29 CONECT 80 31 CONECT 81 31 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 40 CONECT 90 41 CONECT 91 41 CONECT 92 41 CONECT 93 42 CONECT 94 42 CONECT 95 45 CONECT 96 47 CONECT 97 47 CONECT 98 47 MASTER 0 0 0 0 0 0 0 0 98 0 200 0 END 3D PDB for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)SMILES for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)[H]OC1=C(OC([H])([H])[H])C2=C3O[C@@]([H])(OC([H])([H])[H])C(=O)C([H])([H])[C@]([H])(N(C3=C1[H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)InChI=1S/C35H50N2O11/c1-18-13-23-31-24(17-25(38)32(23)45-8)37(22(5)16-26(39)34(46-9)47-31)33(41)19(2)11-10-12-27(43-6)30(48-35(36)42)21(4)15-20(3)29(40)28(14-18)44-7/h10-12,15,17-18,20,22,27-30,34,38,40H,13-14,16H2,1-9H3,(H2,36,42)/b12-10-,19-11-,21-15-/t18-,20+,22-,27+,28+,29-,30+,34-/m1/s1 Structure for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid)3D Structure for NP0148470 ({[(7r,9s,10r,11s,12e,14s,15s,16z,18e,22r,25r)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0⁵,²⁷]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl]oxy}methanimidic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H50N2O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.7880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.34146 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (7R,9S,10R,11S,12Z,14S,15S,16Z,18Z,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0^{5,27}]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (7R,9S,10R,11S,12Z,14S,15S,16Z,18Z,22R,25R)-3,10-dihydroxy-4,9,15,25-tetramethoxy-7,11,13,19,22-pentamethyl-20,24-dioxo-26-oxa-21-azatricyclo[19.6.0.0^{5,27}]heptacosa-1,3,5(27),12,16,18-hexaen-14-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C2=C3O[C@@]([H])(OC([H])([H])[H])C(=O)C([H])([H])[C@]([H])(N(C3=C1[H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H50N2O11/c1-18-13-23-31-24(17-25(38)32(23)45-8)37(22(5)16-26(39)34(46-9)47-31)33(41)19(2)11-10-12-27(43-6)30(48-35(36)42)21(4)15-20(3)29(40)28(14-18)44-7/h10-12,15,17-18,20,22,27-30,34,38,40H,13-14,16H2,1-9H3,(H2,36,42)/b12-10-,19-11-,21-15-/t18-,20+,22-,27+,28+,29-,30+,34-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PXOYKBPAZLTGIM-OJCHSIDUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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