Showing NP-Card for 3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide (NP0043670)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:00:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043670 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide is found in Penares sp. It was first documented in 2013 (Kolesnikova, S. A., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)Mrv1652306212103003D 85 90 0 0 0 0 999 V2000 -0.0243 2.7444 5.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.6469 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.1516 7.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.2928 5.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.2279 5.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9547 -1.1114 5.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3494 -1.2523 3.7317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3880 -1.1415 2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2135 -2.4541 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 0.1460 2.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3816 0.2367 1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7877 0.2347 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6897 -1.0668 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -0.4534 0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6263 -0.9828 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8689 -2.2553 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0209 -2.0153 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7841 -1.1764 -1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7809 -2.1072 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.3960 -2.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7246 -1.1544 -3.8642 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6595 -2.2852 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.2154 -4.8548 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6718 0.5284 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3219 1.3921 -5.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 2.7340 -5.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.4421 -6.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 3.6493 -4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.7589 -3.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8985 0.9650 -2.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4872 0.0199 -0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 0.6943 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.6124 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 0.0656 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.4114 4.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0308 -0.4643 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.8819 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 2.3975 5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 3.6208 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.0234 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.2955 6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.9472 5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -1.1815 5.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -2.2140 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.4863 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.6006 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.3311 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -2.5116 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.9952 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 1.1687 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -0.5743 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 1.0542 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -3.0578 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -2.6197 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -1.5113 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.9892 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5636 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6397 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -2.8846 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.0538 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.6121 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -2.6814 -4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -3.1245 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -1.9465 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.5120 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.8146 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -0.1876 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.1170 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8348 -6.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 3.9908 -7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 2.7487 -7.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 4.1536 -6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 4.2897 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.1203 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 4.2908 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.6786 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.5205 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.7169 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 2.0124 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -0.1225 5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.4087 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.5127 4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 2.5916 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 2.0297 3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.1607 5.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 12 14 1 0 0 0 0 20 21 1 0 0 0 0 15 14 1 0 0 0 0 21 23 1 0 0 0 0 35 10 1 0 0 0 0 23 24 1 0 0 0 0 8 7 1 0 0 0 0 24 25 1 0 0 0 0 8 10 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 15 16 1 0 0 0 0 35 36 1 1 0 0 0 14 31 1 0 0 0 0 10 49 1 6 0 0 0 18 17 1 0 0 0 0 21 22 1 0 0 0 0 17 16 1 0 0 0 0 20 60 1 1 0 0 0 18 31 1 0 0 0 0 15 34 1 1 0 0 0 6 5 1 0 0 0 0 31 32 1 1 0 0 0 6 7 1 0 0 0 0 35 37 1 0 0 0 0 5 35 1 0 0 0 0 8 9 1 6 0 0 0 8 15 1 0 0 0 0 14 13 1 6 0 0 0 12 13 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 6 0 0 0 31 30 1 0 0 0 0 26 28 1 0 0 0 0 34 32 1 0 0 0 0 30 29 1 0 0 0 0 32 33 2 0 0 0 0 29 20 1 0 0 0 0 4 2 1 0 0 0 0 20 18 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 41 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 6 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 21 61 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 M END 3D MOL for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)RDKit 3D 85 90 0 0 0 0 0 0 0 0999 V2000 -0.0243 2.7444 5.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.6469 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.1516 7.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.2928 5.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.2279 5.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9547 -1.1114 5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -1.2523 3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -1.1415 2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2135 -2.4541 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 0.1460 2.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3816 0.2367 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.2347 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6897 -1.0668 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -0.4534 0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6263 -0.9828 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8689 -2.2553 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -2.0153 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -1.1764 -1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7809 -2.1072 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.3960 -2.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7246 -1.1544 -3.8642 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6595 -2.2852 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.2154 -4.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.5284 -4.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 1.3921 -5.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 2.7340 -5.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.4421 -6.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 3.6493 -4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.7589 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9650 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.0199 -0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 0.6943 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.6124 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 0.0656 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.4114 4.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0308 -0.4643 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.8819 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 2.3975 5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 3.6208 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.0234 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.2955 6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.9472 5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -1.1815 5.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -2.2140 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.4863 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.6006 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.3311 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -2.5116 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.9952 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 1.1687 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -0.5743 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 1.0542 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -3.0578 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -2.6197 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -1.5113 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.9892 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5636 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6397 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -2.8846 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.0538 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.6121 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -2.6814 -4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -3.1245 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -1.9465 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.5120 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.8146 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -0.1876 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.1170 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8348 -6.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 3.9908 -7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 2.7487 -7.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 4.1536 -6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 4.2897 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.1203 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 4.2908 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.6786 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.5205 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.7169 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 2.0124 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -0.1225 5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.4087 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.5127 4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 2.5916 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 2.0297 3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.1607 5.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 12 14 1 0 20 21 1 0 15 14 1 0 21 23 1 0 35 10 1 0 23 24 1 0 8 7 1 0 24 25 1 0 8 10 1 0 25 26 2 3 26 27 1 0 15 16 1 0 35 36 1 1 14 31 1 0 10 49 1 6 18 17 1 0 21 22 1 0 17 16 1 0 20 60 1 1 18 31 1 0 15 34 1 1 6 5 1 0 31 32 1 1 6 7 1 0 35 37 1 0 5 35 1 0 8 9 1 6 8 15 1 0 14 13 1 6 12 13 1 0 10 11 1 0 18 19 1 6 31 30 1 0 26 28 1 0 34 32 1 0 30 29 1 0 32 33 2 0 29 20 1 0 4 2 1 0 20 18 1 0 2 1 1 0 11 12 1 0 2 3 2 0 6 42 1 0 6 43 1 0 5 41 1 1 7 44 1 0 7 45 1 0 11 50 1 0 11 51 1 0 12 52 1 6 17 55 1 0 17 56 1 0 16 53 1 0 16 54 1 0 30 78 1 0 30 79 1 0 29 76 1 0 29 77 1 0 21 61 1 6 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 36 80 1 0 36 81 1 0 36 82 1 0 22 62 1 0 22 63 1 0 22 64 1 0 37 83 1 0 37 84 1 0 37 85 1 0 9 46 1 0 9 47 1 0 9 48 1 0 19 57 1 0 19 58 1 0 19 59 1 0 28 73 1 0 28 74 1 0 28 75 1 0 1 38 1 0 1 39 1 0 1 40 1 0 M END 3D SDF for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)Mrv1652306212103003D 85 90 0 0 0 0 999 V2000 -0.0243 2.7444 5.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.6469 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.1516 7.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.2928 5.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.2279 5.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9547 -1.1114 5.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3494 -1.2523 3.7317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3880 -1.1415 2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2135 -2.4541 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 0.1460 2.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3816 0.2367 1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7877 0.2347 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6897 -1.0668 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -0.4534 0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6263 -0.9828 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8689 -2.2553 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0209 -2.0153 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7841 -1.1764 -1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7809 -2.1072 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.3960 -2.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7246 -1.1544 -3.8642 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6595 -2.2852 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.2154 -4.8548 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6718 0.5284 -4.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3219 1.3921 -5.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 2.7340 -5.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.4421 -6.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 3.6493 -4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.7589 -3.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8985 0.9650 -2.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4872 0.0199 -0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 0.6943 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.6124 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 0.0656 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.4114 4.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0308 -0.4643 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.8819 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 2.3975 5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 3.6208 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.0234 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.2955 6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.9472 5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -1.1815 5.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -2.2140 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.4863 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.6006 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.3311 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -2.5116 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.9952 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 1.1687 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -0.5743 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 1.0542 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -3.0578 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -2.6197 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -1.5113 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.9892 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5636 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6397 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -2.8846 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.0538 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.6121 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -2.6814 -4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -3.1245 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -1.9465 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.5120 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.8146 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -0.1876 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.1170 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8348 -6.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 3.9908 -7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 2.7487 -7.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 4.1536 -6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 4.2897 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.1203 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 4.2908 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.6786 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.5205 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.7169 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 2.0124 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -0.1225 5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.4087 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.5127 4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 2.5916 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 2.0297 3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.1607 5.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 12 14 1 0 0 0 0 20 21 1 0 0 0 0 15 14 1 0 0 0 0 21 23 1 0 0 0 0 35 10 1 0 0 0 0 23 24 1 0 0 0 0 8 7 1 0 0 0 0 24 25 1 0 0 0 0 8 10 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 15 16 1 0 0 0 0 35 36 1 1 0 0 0 14 31 1 0 0 0 0 10 49 1 6 0 0 0 18 17 1 0 0 0 0 21 22 1 0 0 0 0 17 16 1 0 0 0 0 20 60 1 1 0 0 0 18 31 1 0 0 0 0 15 34 1 1 0 0 0 6 5 1 0 0 0 0 31 32 1 1 0 0 0 6 7 1 0 0 0 0 35 37 1 0 0 0 0 5 35 1 0 0 0 0 8 9 1 6 0 0 0 8 15 1 0 0 0 0 14 13 1 6 0 0 0 12 13 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 6 0 0 0 31 30 1 0 0 0 0 26 28 1 0 0 0 0 34 32 1 0 0 0 0 30 29 1 0 0 0 0 32 33 2 0 0 0 0 29 20 1 0 0 0 0 4 2 1 0 0 0 0 20 18 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 41 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 6 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 21 61 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 M END > <DATABASE_ID> NP0043670 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]4(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]31O[C@@]1([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48O5/c1-19(2)10-9-11-20(3)22-12-15-30-26(34)37-31(17-16-28(22,30)7)29(8)14-13-24(35-21(4)33)27(5,6)23(29)18-25-32(30,31)36-25/h10,20,22-25H,9,11-18H2,1-8H3/t20-,22-,23+,24-,25+,28-,29+,30+,31+,32-/m1/s1 > <INCHI_KEY> ARIYDHPFKKSGTK-ZTIPQKISSA-N > <FORMULA> C32H48O5 > <MOLECULAR_WEIGHT> 512.731 > <EXACT_MASS> 512.350174646 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 59.34394243426472 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,4S,6S,8R,11S,12S,15R,16R)-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-19-oxo-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-8-yl acetate > <ALOGPS_LOGP> 6.25 > <JCHEM_LOGP> 6.533214316333333 > <ALOGPS_LOGS> -6.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.25493729966921 > <JCHEM_POLAR_SURFACE_AREA> 65.13 > <JCHEM_REFRACTIVITY> 141.9374 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.90e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,4S,6S,8R,11S,12S,15R,16R)-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-19-oxo-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-8-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)RDKit 3D 85 90 0 0 0 0 0 0 0 0999 V2000 -0.0243 2.7444 5.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.6469 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.1516 7.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.2928 5.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.2279 5.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9547 -1.1114 5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -1.2523 3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -1.1415 2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2135 -2.4541 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 0.1460 2.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3816 0.2367 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.2347 0.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6897 -1.0668 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -0.4534 0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6263 -0.9828 1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8689 -2.2553 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -2.0153 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -1.1764 -1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7809 -2.1072 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.3960 -2.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7246 -1.1544 -3.8642 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6595 -2.2852 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.2154 -4.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.5284 -4.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 1.3921 -5.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 2.7340 -5.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.4421 -6.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 3.6493 -4.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.7589 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 0.9650 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.0199 -0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 0.6943 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.6124 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 0.0656 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 0.4114 4.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0308 -0.4643 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.8819 4.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 2.3975 5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 3.6208 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.0234 6.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.2955 6.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.9472 5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -1.1815 5.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -2.2140 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -0.4863 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.6006 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.3311 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -2.5116 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.9952 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 1.1687 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -0.5743 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 1.0542 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -3.0578 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -2.6197 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -1.5113 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.9892 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5636 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6397 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -2.8846 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.0538 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.6121 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -2.6814 -4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -3.1245 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 -1.9465 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.5120 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.8146 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -0.1876 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.1170 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8348 -6.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 3.9908 -7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 2.7487 -7.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 4.1536 -6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 4.2897 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.1203 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 4.2908 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.6786 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 0.5205 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.7169 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 2.0124 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -0.1225 5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.4087 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.5127 4.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 2.5916 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 2.0297 3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.1607 5.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 12 14 1 0 20 21 1 0 15 14 1 0 21 23 1 0 35 10 1 0 23 24 1 0 8 7 1 0 24 25 1 0 8 10 1 0 25 26 2 3 26 27 1 0 15 16 1 0 35 36 1 1 14 31 1 0 10 49 1 6 18 17 1 0 21 22 1 0 17 16 1 0 20 60 1 1 18 31 1 0 15 34 1 1 6 5 1 0 31 32 1 1 6 7 1 0 35 37 1 0 5 35 1 0 8 9 1 6 8 15 1 0 14 13 1 6 12 13 1 0 10 11 1 0 18 19 1 6 31 30 1 0 26 28 1 0 34 32 1 0 30 29 1 0 32 33 2 0 29 20 1 0 4 2 1 0 20 18 1 0 2 1 1 0 11 12 1 0 2 3 2 0 6 42 1 0 6 43 1 0 5 41 1 1 7 44 1 0 7 45 1 0 11 50 1 0 11 51 1 0 12 52 1 6 17 55 1 0 17 56 1 0 16 53 1 0 16 54 1 0 30 78 1 0 30 79 1 0 29 76 1 0 29 77 1 0 21 61 1 6 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 36 80 1 0 36 81 1 0 36 82 1 0 22 62 1 0 22 63 1 0 22 64 1 0 37 83 1 0 37 84 1 0 37 85 1 0 9 46 1 0 9 47 1 0 9 48 1 0 19 57 1 0 19 58 1 0 19 59 1 0 28 73 1 0 28 74 1 0 28 75 1 0 1 38 1 0 1 39 1 0 1 40 1 0 M END PDB for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.024 2.744 5.819 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.974 1.647 6.190 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.059 1.152 7.304 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.715 1.293 5.105 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.677 0.228 5.294 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.955 -1.111 5.127 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.349 -1.252 3.732 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.388 -1.141 2.579 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.213 -2.454 2.563 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.286 0.146 2.796 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.382 0.237 1.706 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.788 0.235 0.334 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.690 -1.067 -0.287 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.470 -0.453 0.082 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.626 -0.983 1.199 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.869 -2.255 0.703 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.021 -2.015 -0.578 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.784 -1.176 -1.636 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.781 -2.107 -2.373 0.00 0.00 C+0 HETATM 20 C UNK 0 0.098 -0.396 -2.662 0.00 0.00 C+0 HETATM 21 C UNK 0 0.725 -1.154 -3.864 0.00 0.00 C+0 HETATM 22 C UNK 0 1.660 -2.285 -3.423 0.00 0.00 C+0 HETATM 23 C UNK 0 1.464 -0.215 -4.855 0.00 0.00 C+0 HETATM 24 C UNK 0 2.672 0.528 -4.275 0.00 0.00 C+0 HETATM 25 C UNK 0 3.322 1.392 -5.322 0.00 0.00 C+0 HETATM 26 C UNK 0 3.270 2.734 -5.433 0.00 0.00 C+0 HETATM 27 C UNK 0 4.014 3.442 -6.535 0.00 0.00 C+0 HETATM 28 C UNK 0 2.495 3.649 -4.525 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.839 0.759 -3.118 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.899 0.965 -2.021 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.487 0.020 -0.915 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.507 0.694 0.078 0.00 0.00 C+0 HETATM 33 O UNK 0 0.265 1.612 -0.141 0.00 0.00 O+0 HETATM 34 O UNK 0 -0.629 0.066 1.302 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.826 0.411 4.257 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.031 -0.464 4.664 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.329 1.882 4.351 0.00 0.00 C+0 HETATM 38 H UNK 0 0.655 2.397 5.037 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.584 3.621 5.483 0.00 0.00 H+0 HETATM 40 H UNK 0 0.567 3.023 6.696 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.098 0.296 6.306 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.627 -1.947 5.343 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.136 -1.182 5.854 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.824 -2.214 3.678 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.573 -0.486 3.624 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.796 -2.601 3.469 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.560 -3.331 2.496 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.908 -2.512 1.722 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.611 0.995 2.602 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.945 1.169 1.814 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.111 -0.574 1.798 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.122 1.054 -0.287 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.583 -3.058 0.489 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.189 -2.620 1.481 0.00 0.00 H+0 HETATM 55 H UNK 0 0.912 -1.511 -0.295 0.00 0.00 H+0 HETATM 56 H UNK 0 0.278 -2.989 -0.979 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.415 -1.564 -3.079 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.440 -2.640 -1.682 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.255 -2.885 -2.936 0.00 0.00 H+0 HETATM 60 H UNK 0 0.929 0.054 -2.103 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.086 -1.612 -4.447 0.00 0.00 H+0 HETATM 62 H UNK 0 2.225 -2.681 -4.274 0.00 0.00 H+0 HETATM 63 H UNK 0 1.097 -3.124 -3.008 0.00 0.00 H+0 HETATM 64 H UNK 0 2.375 -1.946 -2.668 0.00 0.00 H+0 HETATM 65 H UNK 0 0.752 0.512 -5.266 0.00 0.00 H+0 HETATM 66 H UNK 0 1.794 -0.815 -5.715 0.00 0.00 H+0 HETATM 67 H UNK 0 3.423 -0.188 -3.923 0.00 0.00 H+0 HETATM 68 H UNK 0 2.385 1.117 -3.401 0.00 0.00 H+0 HETATM 69 H UNK 0 3.909 0.835 -6.053 0.00 0.00 H+0 HETATM 70 H UNK 0 3.314 3.991 -7.174 0.00 0.00 H+0 HETATM 71 H UNK 0 4.572 2.749 -7.173 0.00 0.00 H+0 HETATM 72 H UNK 0 4.731 4.154 -6.111 0.00 0.00 H+0 HETATM 73 H UNK 0 1.831 4.290 -5.116 0.00 0.00 H+0 HETATM 74 H UNK 0 1.866 3.120 -3.806 0.00 0.00 H+0 HETATM 75 H UNK 0 3.182 4.291 -3.963 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.265 1.679 -3.276 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.341 0.521 -4.062 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.889 0.717 -2.420 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.933 2.012 -1.702 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.445 -0.123 5.621 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.844 -0.409 3.934 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.777 -1.513 4.810 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.594 2.592 3.955 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.262 2.030 3.799 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.528 2.161 5.393 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 35 41 CONECT 6 5 7 42 43 CONECT 7 8 6 44 45 CONECT 8 7 10 9 15 CONECT 9 8 46 47 48 CONECT 10 35 8 49 11 CONECT 11 10 12 50 51 CONECT 12 14 13 11 52 CONECT 13 14 12 CONECT 14 12 15 31 13 CONECT 15 14 16 34 8 CONECT 16 15 17 53 54 CONECT 17 18 16 55 56 CONECT 18 17 31 19 20 CONECT 19 18 57 58 59 CONECT 20 21 60 29 18 CONECT 21 20 23 22 61 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 23 25 67 68 CONECT 25 24 26 69 CONECT 26 25 27 28 CONECT 27 26 70 71 72 CONECT 28 26 73 74 75 CONECT 29 30 20 76 77 CONECT 30 31 29 78 79 CONECT 31 14 18 32 30 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 15 32 CONECT 35 10 36 37 5 CONECT 36 35 80 81 82 CONECT 37 35 83 84 85 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 36 CONECT 81 36 CONECT 82 36 CONECT 83 37 CONECT 84 37 CONECT 85 37 MASTER 0 0 0 0 0 0 0 0 85 0 180 0 END SMILES for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]4(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]31O[C@@]1([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H] INCHI for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)InChI=1S/C32H48O5/c1-19(2)10-9-11-20(3)22-12-15-30-26(34)37-31(17-16-28(22,30)7)29(8)14-13-24(35-21(4)33)27(5,6)23(29)18-25-32(30,31)36-25/h10,20,22-25H,9,11-18H2,1-8H3/t20-,22-,23+,24-,25+,28-,29+,30+,31+,32-/m1/s1 Structure for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)3D Structure for NP0043670 (3beta-acetoxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H48O5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 512.7310 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 512.35017 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,4S,6S,8R,11S,12S,15R,16R)-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-19-oxo-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-8-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,4S,6S,8R,11S,12S,15R,16R)-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-19-oxo-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-8-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C(=O)O[C@]4(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]31O[C@@]1([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]41C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48O5/c1-19(2)10-9-11-20(3)22-12-15-30-26(34)37-31(17-16-28(22,30)7)29(8)14-13-24(35-21(4)33)27(5,6)23(29)18-25-32(30,31)36-25/h10,20,22-25H,9,11-18H2,1-8H3/t20-,22-,23+,24-,25+,28-,29+,30+,31+,32-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ARIYDHPFKKSGTK-ZTIPQKISSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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