Showing NP-Card for (1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate (NP0245249)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-07 06:15:49 UTC | |||||||||||||||
Updated at | 2022-09-07 06:15:49 UTC | |||||||||||||||
NP-MRD ID | NP0245249 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate | |||||||||||||||
Description | (1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate is found in Entandrophragma utile. | |||||||||||||||
Structure | MOL for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)Mrv1652309072208152D 45 50 0 0 1 0 999 V2000 -1.9939 4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 3.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 2.2303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5416 1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.7960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8064 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4475 -0.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.3484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2163 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 1.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2617 0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 1.1604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0041 1.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 1.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9215 2.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.9941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9263 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 2.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5828 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -0.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 1.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 2.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4168 2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 4.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 3.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 2.9105 0.0000 C 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 3 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 6 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 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 36 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 33 40 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 45 2 0 0 0 0 M END 3D MOL for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)RDKit 2D 87 92 0 0 0 0 0 0 0 0999 V2000 -6.5281 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -4.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 -1.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -7.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -6.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -2.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -0.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -1.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 5.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 5.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 6.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 7.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 9.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 8.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 7.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 -5.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -6.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -3.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 -3.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -0.9248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 -0.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -6.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -4.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -5.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 -3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -4.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -1.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 -5.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -7.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -8.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -5.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -4.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -0.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -3.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -4.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -4.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 -0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 -2.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -2.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 0.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -1.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 4.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 5.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 6.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 4.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 5.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 7.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 10.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 6.6837 0.0000 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 3 5 1 0 5 6 1 0 6 28 1 0 28 29 1 6 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 33 40 1 0 40 39 1 0 39 37 1 0 37 38 2 0 37 36 1 0 36 35 2 0 24 35 1 1 24 25 1 0 25 26 1 0 26 27 1 1 26 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 15 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 10 7 1 0 7 8 1 0 7 9 1 0 40 41 1 0 41 45 2 0 45 44 1 0 44 43 1 0 43 42 2 0 7 6 1 0 42 41 1 0 26 28 1 0 24 30 1 0 17 24 1 0 35 33 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 0 5 50 1 0 6 51 1 1 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 6 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 40 84 1 1 36 83 1 0 27 71 1 0 16 62 1 0 17 63 1 1 21 64 1 0 22 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 23 70 1 0 10 58 1 6 13 59 1 0 13 60 1 0 13 61 1 0 8 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 9 57 1 0 45 87 1 0 43 86 1 0 42 85 1 0 M END 3D SDF for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)Mrv1652309072208152D 45 50 0 0 1 0 999 V2000 -1.9939 4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 3.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 2.2303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5416 1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 2.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.7960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8064 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4475 -0.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.3484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2163 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 1.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2617 0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 1.1604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0041 1.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 1.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9215 2.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.9941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9263 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 2.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5828 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -0.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 1.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 2.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4168 2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 4.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 3.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 2.9105 0.0000 C 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 3 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 6 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 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 36 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 33 40 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 45 2 0 0 0 0 M END > <DATABASE_ID> NP0245249 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]33O[C@]2(O)[C@@](O)([C@H]3OC(=O)C(C)C)[C@@H](OC(C)=O)C1(C)C)C1=COC=C1 > <INCHI_IDENTIFIER> InChI=1S/C33H42O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,14-16,19-20,24,26-27,38-39H,9,11,13H2,1-8H3/t19-,20+,24+,26+,27+,29-,30-,31-,32+,33+/m1/s1 > <INCHI_KEY> GTAOMIFOJZAKGH-FKZNCDBTSA-N > <FORMULA> C33H42O12 > <MOLECULAR_WEIGHT> 630.687 > <EXACT_MASS> 630.267626792 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 37.88497017960238 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,6R,7R,10R,11S,12S,14S,15S,16S,18R)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate > <JCHEM_LOGP> 3.260351076 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.924294271371405 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.385175184567975 > <JCHEM_PKA_STRONGEST_BASIC> -2.877134595189215 > <JCHEM_POLAR_SURFACE_AREA> 168.02999999999997 > <JCHEM_REFRACTIVITY> 152.8893 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1R,6R,7R,10R,11S,12S,14S,15S,16S,18R)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)PDB for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 -3.722 7.954 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.236 7.548 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.845 6.058 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.939 4.975 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.359 5.653 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.032 4.163 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.011 3.020 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.974 4.222 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.348 2.255 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.427 1.486 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.505 0.387 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.997 0.771 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.075 -0.328 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.409 2.255 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 1.193 0.904 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.835 -0.594 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 3.240 0.650 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 4.137 -0.602 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 3.501 -2.004 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 1.969 -2.155 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 4.398 -3.256 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.931 -3.105 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.763 -4.659 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.559 2.191 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 2.355 0.808 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 1.537 2.166 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.008 2.351 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 1.498 3.682 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.720 5.206 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.973 3.722 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.596 5.170 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.128 5.207 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.950 3.895 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.688 5.247 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.195 2.553 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.980 1.228 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.520 1.245 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 8.305 -0.080 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 8.275 2.587 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 7.490 3.912 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.245 5.255 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.603 6.654 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.735 7.698 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.078 6.943 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 9.774 5.433 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 28 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 15 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 10 16 17 26 CONECT 16 15 CONECT 17 15 18 24 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 17 25 30 35 CONECT 25 24 26 CONECT 26 25 15 27 28 CONECT 27 26 CONECT 28 26 6 29 30 CONECT 29 28 CONECT 30 28 24 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 35 40 CONECT 34 33 CONECT 35 33 24 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 33 41 CONECT 41 40 42 45 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 41 MASTER 0 0 0 0 0 0 0 0 45 0 100 0 END 3D PDB for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)SMILES for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]33O[C@]2(O)[C@@](O)([C@H]3OC(=O)C(C)C)[C@@H](OC(C)=O)C1(C)C)C1=COC=C1 INCHI for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)InChI=1S/C33H42O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,14-16,19-20,24,26-27,38-39H,9,11,13H2,1-8H3/t19-,20+,24+,26+,27+,29-,30-,31-,32+,33+/m1/s1 Structure for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate)3D Structure for NP0245249 ((1r,6r,7r,10r,11s,12s,14s,15s,16s,18r)-14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-18-yl 2-methylpropanoate) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C33H42O12 | |||||||||||||||
Average Mass | 630.6870 Da | |||||||||||||||
Monoisotopic Mass | 630.26763 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]33O[C@]2(O)[C@@](O)([C@H]3OC(=O)C(C)C)[C@@H](OC(C)=O)C1(C)C)C1=COC=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C33H42O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,14-16,19-20,24,26-27,38-39H,9,11,13H2,1-8H3/t19-,20+,24+,26+,27+,29-,30-,31-,32+,33+/m1/s1 | |||||||||||||||
InChI Key | GTAOMIFOJZAKGH-FKZNCDBTSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
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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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