Showing NP-Card for (7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0148023)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-02 03:43:40 UTC | |||||||||||||||
Updated at | 2022-09-02 03:43:40 UTC | |||||||||||||||
NP-MRD ID | NP0148023 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)Mrv1652309022205432D 51 53 0 0 0 0 999 V2000 4.7357 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -1.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2107 -1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -2.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6352 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4557 -3.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4518 -4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0919 -5.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 -5.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 -7.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 -6.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -6.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -7.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -7.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -7.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -5.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -5.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -4.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -4.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -4.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -3.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -3.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.0062 0.0000 O 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 5 4 1 4 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 40 47 1 0 0 0 0 47 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 2 0 0 0 0 46 50 1 0 0 0 0 4 50 1 0 0 0 0 50 51 2 0 0 0 0 M END 3D MOL for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)RDKit 3D 98100 0 0 0 0 0 0 0 0999 V2000 -3.1548 2.5065 3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 3.0576 2.2122 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.3047 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.7084 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 3.7846 -0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 4.7725 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 5.1018 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 5.8134 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 5.5189 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 4.4975 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 4.4698 2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 4.9178 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 4.3658 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 2.8971 0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7341 2.5332 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 2.0721 1.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3626 2.5052 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 0.5970 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 0.1278 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 0.5137 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.6969 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -0.4216 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -1.6994 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -2.5568 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -3.5550 0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4923 -4.6986 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 -2.9733 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -3.3924 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -3.6756 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3992 -5.1321 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -2.7418 0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7068 -1.5376 0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -3.2328 0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2750 -4.1125 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -2.2147 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.7398 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.5639 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -1.3895 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -1.6653 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -0.7491 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -1.3693 -2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -2.4871 -2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.9185 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -1.5435 -4.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 0.1531 -3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 0.7891 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 0.3575 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 1.1236 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.9648 1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 1.9492 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 2.2175 -2.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 2.5629 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 1.5344 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 3.2170 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 5.9968 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 6.8735 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 6.1829 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 3.6347 2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 4.1100 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 5.7468 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 5.0041 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 2.7496 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 1.7360 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 3.4094 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 2.2712 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 2.1803 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 3.1256 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 0.0743 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 0.3484 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -1.3253 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 0.0218 -3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.2597 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -1.8776 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -2.0534 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 -3.2245 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -3.8743 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -5.3178 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -2.1757 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.5436 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -3.4506 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -5.5292 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -5.6904 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -5.2883 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -2.5229 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -0.9179 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -3.9310 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -4.1429 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -3.8531 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -5.1982 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -1.8191 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -2.3400 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -0.5574 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -1.6147 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 -2.9162 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.3771 -5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 -2.6246 -4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -0.9967 -5.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 0.5702 -3.8667 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 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 50 1 0 50 51 2 0 46 47 2 0 47 48 1 0 48 49 2 0 48 3 1 0 50 4 1 0 47 40 1 0 1 52 1 0 1 53 1 0 1 54 1 0 7 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 6 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 1 17 67 1 0 18 68 1 0 18 69 1 0 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 6 26 77 1 0 27 78 1 0 28 79 1 0 29 80 1 6 30 81 1 0 30 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 33 86 1 1 34 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 37 91 1 0 37 92 1 0 37 93 1 0 42 94 1 0 44 95 1 0 44 96 1 0 44 97 1 0 45 98 1 0 M END 3D SDF for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)Mrv1652309022205432D 51 53 0 0 0 0 999 V2000 4.7357 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -1.8726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -0.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2107 -1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -2.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6352 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4557 -3.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4518 -4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 -4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0919 -5.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 -5.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 -7.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 -6.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -6.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -7.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -7.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -7.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -5.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -5.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -4.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -4.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -4.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -3.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -3.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.0062 0.0000 O 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 5 4 1 4 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 40 47 1 0 0 0 0 47 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 2 0 0 0 0 46 50 1 0 0 0 0 4 50 1 0 0 0 0 50 51 2 0 0 0 0 M END > <DATABASE_ID> NP0148023 > <DATABASE_NAME> NP-MRD > <SMILES> CSC1=C2N=C(O)\C=C/C=C\C=C/C(C)C(O)CC(=O)\C(C)=C/CC(O)\C=C/C(C)C(O)C(C)\C=C(C)/C(=O)C3=C(O)C(C)=CC(C2=O)=C3C1=O > <INCHI_IDENTIFIER> InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18- > <INCHI_KEY> POAHCCMNKFMDNG-XJFGOWIKSA-N > <FORMULA> C40H47NO9S > <MOLECULAR_WEIGHT> 717.87 > <EXACT_MASS> 717.297153271 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 77.25924566372609 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone > <ALOGPS_LOGP> 4.24 > <JCHEM_LOGP> 6.037479223000002 > <ALOGPS_LOGS> -5.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 5.918307855603874 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.092919535611976 > <JCHEM_PKA_STRONGEST_BASIC> 0.4430657155237231 > <JCHEM_POLAR_SURFACE_AREA> 181.79 > <JCHEM_REFRACTIVITY> 209.71310000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.07e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)PDB for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 C UNK 0 8.840 -4.640 0.000 0.00 0.00 C+0 HETATM 2 S UNK 0 7.809 -3.495 0.000 0.00 0.00 S+0 HETATM 3 C UNK 0 6.303 -3.816 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.260 -2.654 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 6.176 -1.351 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 7.334 -0.301 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 6.401 0.924 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 8.666 0.544 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.162 1.009 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.761 1.068 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.274 0.749 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.690 0.088 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.937 -0.890 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.924 -2.115 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.223 -1.288 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.610 -3.517 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 19.060 -2.998 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 17.973 -5.053 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 17.986 -6.631 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.517 -6.791 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 17.643 -8.187 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.101 -8.684 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.972 -9.612 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.031 -10.832 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.822 -11.844 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 15.676 -13.125 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 13.439 -12.562 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.923 -12.966 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.377 -13.033 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.278 -14.569 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.834 -12.764 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 8.407 -14.244 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 7.390 -12.173 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.651 -13.524 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.107 -11.271 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.088 -10.108 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.780 -10.921 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.489 -8.660 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.904 -8.052 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 3.844 -7.210 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.299 -7.522 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 1.819 -8.985 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 1.264 -6.383 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.240 -6.711 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.735 -4.908 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.240 -4.517 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.312 -5.674 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.834 -5.272 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 6.894 -6.389 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 3.717 -3.010 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 2.672 -1.878 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 48 CONECT 4 3 5 50 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 47 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 50 CONECT 47 46 40 48 CONECT 48 47 3 49 CONECT 49 48 CONECT 50 46 4 51 CONECT 51 50 MASTER 0 0 0 0 0 0 0 0 51 0 106 0 END 3D PDB for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)SMILES for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)CSC1=C2N=C(O)\C=C/C=C\C=C/C(C)C(O)CC(=O)\C(C)=C/CC(O)\C=C/C(C)C(O)C(C)\C=C(C)/C(=O)C3=C(O)C(C)=CC(C2=O)=C3C1=O INCHI for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18- Structure for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)3D Structure for NP0148023 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C40H47NO9S | |||||||||||||||
Average Mass | 717.8700 Da | |||||||||||||||
Monoisotopic Mass | 717.29715 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CSC1=C2N=C(O)\C=C/C=C\C=C/C(C)C(O)CC(=O)\C(C)=C/CC(O)\C=C/C(C)C(O)C(C)\C=C(C)/C(=O)C3=C(O)C(C)=CC(C2=O)=C3C1=O | |||||||||||||||
InChI Identifier | InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18- | |||||||||||||||
InChI Key | POAHCCMNKFMDNG-XJFGOWIKSA-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 | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
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