Showing NP-Card for 3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol (NP0025697)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol is found in Ficus microcarpa. It was first documented in 2001 (Chiang, Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)Mrv1652306192119453D 90 95 0 0 0 0 999 V2000 5.6908 -5.2872 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -4.1340 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -3.4720 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -3.9457 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.8660 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -3.3786 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7724 -2.2864 -0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1433 -1.5864 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8664 -2.5612 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.2196 1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8697 0.1655 1.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 1.2823 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6138 0.9479 1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4422 0.5581 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.2507 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9713 -0.3911 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0856 -1.6354 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.7942 -1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.6896 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.0856 -3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.6988 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 2.1749 -0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 2.7097 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2410 2.2492 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5956 3.3643 1.4487 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5427 4.4309 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7153 3.8450 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 2.7854 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 4.9551 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2637 5.9797 -1.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8658 5.3048 -2.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4796 6.3961 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 4.2660 -2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3317 3.5864 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 3.2053 -1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4012 -2.3314 1.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -3.4839 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.7819 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -5.4314 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 -5.0763 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -6.1992 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -2.0455 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -3.7362 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -4.2615 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.7239 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.5393 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -3.6010 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -2.5219 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -2.3546 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.0818 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.4255 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.1774 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.5564 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 2.1724 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.2781 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.3996 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.5041 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.0783 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.3967 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.5649 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.7165 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.0853 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 3.7683 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.1309 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 3.8431 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.9571 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 5.0138 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 5.1397 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 3.2008 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.8947 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.4415 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 4.5016 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 5.4726 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 6.6983 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 6.5549 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 4.7807 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 6.8664 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 5.9964 -4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 7.1800 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 4.8281 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.9406 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.9896 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 4.3114 -4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 2.6505 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -4.1973 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -4.0644 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -3.0942 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.0921 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.5868 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.2612 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 22 35 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 35 27 1 0 0 0 0 5 36 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 13 1 0 0 0 0 35 33 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 36 10 1 0 0 0 0 31 32 1 0 0 0 0 8 7 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 8 10 1 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 13 14 1 1 0 0 0 13 24 1 0 0 0 0 27 28 1 1 0 0 0 33 34 1 0 0 0 0 36 37 1 1 0 0 0 4 2 1 0 0 0 0 22 18 1 0 0 0 0 2 1 1 0 0 0 0 36 38 1 0 0 0 0 2 3 2 0 0 0 0 22 24 1 0 0 0 0 16 17 1 0 0 0 0 18 16 1 0 0 0 0 18 19 1 0 0 0 0 6 5 1 0 0 0 0 19 20 1 0 0 0 0 6 7 1 0 0 0 0 20 21 2 0 0 0 0 8 9 1 1 0 0 0 20 62 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 5 42 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 15 58 1 6 0 0 0 18 61 1 6 0 0 0 16 59 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 35 84 1 6 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 6 0 0 0 33 80 1 1 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 17 60 1 0 0 0 0 M END 3D MOL for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)RDKit 3D 90 95 0 0 0 0 0 0 0 0999 V2000 5.6908 -5.2872 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -4.1340 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -3.4720 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -3.9457 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.8660 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -3.3786 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -2.2864 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -1.5864 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8664 -2.5612 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.2196 1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8697 0.1655 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.2823 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 0.9479 1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4422 0.5581 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.2507 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9713 -0.3911 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0856 -1.6354 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.7942 -1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.6896 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.0856 -3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.6988 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 2.1749 -0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 2.7097 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.2492 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5956 3.3643 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 4.4309 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 3.8450 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 2.7854 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 4.9551 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 5.9797 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 5.3048 -2.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4796 6.3961 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 4.2660 -2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3317 3.5864 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 3.2053 -1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4012 -2.3314 1.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -3.4839 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.7819 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -5.4314 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 -5.0763 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -6.1992 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -2.0455 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -3.7362 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -4.2615 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.7239 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.5393 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -3.6010 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -2.5219 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -2.3546 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.0818 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.4255 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.1774 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.5564 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 2.1724 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.2781 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.3996 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.5041 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.0783 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.3967 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.5649 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.7165 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.0853 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 3.7683 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.1309 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 3.8431 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.9571 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 5.0138 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 5.1397 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 3.2008 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.8947 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.4415 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 4.5016 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 5.4726 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 6.6983 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 6.5549 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 4.7807 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 6.8664 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 5.9964 -4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 7.1800 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 4.8281 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.9406 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.9896 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 4.3114 -4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 2.6505 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -4.1973 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -4.0644 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -3.0942 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.0921 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.5868 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.2612 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 22 35 1 0 24 25 1 1 25 26 1 0 26 27 1 0 35 27 1 0 5 36 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 13 1 0 35 33 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 33 1 0 36 10 1 0 31 32 1 0 8 7 1 0 22 23 1 6 24 23 1 0 8 10 1 0 5 4 1 0 15 16 1 0 13 14 1 1 13 24 1 0 27 28 1 1 33 34 1 0 36 37 1 1 4 2 1 0 22 18 1 0 2 1 1 0 36 38 1 0 2 3 2 0 22 24 1 0 16 17 1 0 18 16 1 0 18 19 1 0 6 5 1 0 19 20 1 0 6 7 1 0 20 21 2 0 8 9 1 1 20 62 1 0 6 43 1 0 6 44 1 0 5 42 1 6 7 45 1 0 7 46 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 15 58 1 6 18 61 1 6 16 59 1 1 9 47 1 0 9 48 1 0 9 49 1 0 37 85 1 0 37 86 1 0 37 87 1 0 38 88 1 0 38 89 1 0 38 90 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 35 84 1 6 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 31 76 1 6 33 80 1 1 32 77 1 0 32 78 1 0 32 79 1 0 23 63 1 0 23 64 1 0 14 55 1 0 14 56 1 0 14 57 1 0 28 69 1 0 28 70 1 0 28 71 1 0 34 81 1 0 34 82 1 0 34 83 1 0 1 39 1 0 1 40 1 0 1 41 1 0 17 60 1 0 M END 3D SDF for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)Mrv1652306192119453D 90 95 0 0 0 0 999 V2000 5.6908 -5.2872 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -4.1340 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -3.4720 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -3.9457 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.8660 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -3.3786 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7724 -2.2864 -0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1433 -1.5864 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8664 -2.5612 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.2196 1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8697 0.1655 1.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 1.2823 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6138 0.9479 1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4422 0.5581 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.2507 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9713 -0.3911 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0856 -1.6354 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.7942 -1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.6896 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.0856 -3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.6988 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 2.1749 -0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 2.7097 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2410 2.2492 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5956 3.3643 1.4487 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5427 4.4309 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7153 3.8450 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 2.7854 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 4.9551 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2637 5.9797 -1.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8658 5.3048 -2.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4796 6.3961 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 4.2660 -2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3317 3.5864 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 3.2053 -1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4012 -2.3314 1.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -3.4839 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.7819 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -5.4314 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 -5.0763 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -6.1992 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -2.0455 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -3.7362 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -4.2615 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.7239 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.5393 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -3.6010 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -2.5219 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -2.3546 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.0818 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.4255 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.1774 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.5564 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 2.1724 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.2781 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.3996 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.5041 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.0783 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.3967 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.5649 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.7165 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.0853 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 3.7683 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.1309 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 3.8431 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.9571 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 5.0138 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 5.1397 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 3.2008 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.8947 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.4415 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 4.5016 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 5.4726 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 6.6983 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 6.5549 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 4.7807 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 6.8664 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 5.9964 -4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 7.1800 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 4.8281 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.9406 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.9896 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 4.3114 -4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 2.6505 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -4.1973 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -4.0644 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -3.0942 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.0921 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.5868 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.2612 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 22 35 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 35 27 1 0 0 0 0 5 36 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 15 13 1 0 0 0 0 35 33 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 36 10 1 0 0 0 0 31 32 1 0 0 0 0 8 7 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 8 10 1 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 13 14 1 1 0 0 0 13 24 1 0 0 0 0 27 28 1 1 0 0 0 33 34 1 0 0 0 0 36 37 1 1 0 0 0 4 2 1 0 0 0 0 22 18 1 0 0 0 0 2 1 1 0 0 0 0 36 38 1 0 0 0 0 2 3 2 0 0 0 0 22 24 1 0 0 0 0 16 17 1 0 0 0 0 18 16 1 0 0 0 0 18 19 1 0 0 0 0 6 5 1 0 0 0 0 19 20 1 0 0 0 0 6 7 1 0 0 0 0 20 21 2 0 0 0 0 8 9 1 1 0 0 0 20 62 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 5 42 1 6 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 15 58 1 6 0 0 0 18 61 1 6 0 0 0 16 59 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 35 84 1 6 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 6 0 0 0 33 80 1 1 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 17 60 1 0 0 0 0 M END > <DATABASE_ID> NP0025697 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(OC([H])=O)[C@]23C([H])([H])[C@]2(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]32[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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@]3(C([H])([H])[H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1 > <INCHI_KEY> ZCCHAKTYCBMAMA-PSXKRCTBSA-N > <FORMULA> C33H52O5 > <MOLECULAR_WEIGHT> 528.774 > <EXACT_MASS> 528.381474774 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 61.67162873392025 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-(formyloxy)-12-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl acetate > <ALOGPS_LOGP> 4.99 > <JCHEM_LOGP> 5.793236012999999 > <ALOGPS_LOGS> -6.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.877328723095665 > <JCHEM_PKA_STRONGEST_BASIC> -3.2898564165179547 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 145.8152 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.27e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-(formyloxy)-12-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)RDKit 3D 90 95 0 0 0 0 0 0 0 0999 V2000 5.6908 -5.2872 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -4.1340 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -3.4720 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -3.9457 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.8660 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -3.3786 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -2.2864 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -1.5864 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8664 -2.5612 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -1.2196 1.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8697 0.1655 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.2823 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 0.9479 1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4422 0.5581 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.2507 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9713 -0.3911 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0856 -1.6354 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.7942 -1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3846 0.6896 -2.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.0856 -3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.6988 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 2.1749 -0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 2.7097 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.2492 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5956 3.3643 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 4.4309 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 3.8450 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 2.7854 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 4.9551 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 5.9797 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 5.3048 -2.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4796 6.3961 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 4.2660 -2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3317 3.5864 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 3.2053 -1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4012 -2.3314 1.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8424 -3.4839 2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.7819 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -5.4314 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 -5.0763 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -6.1992 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -2.0455 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -3.7362 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -4.2615 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.7239 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.5393 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -3.6010 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -2.5219 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -2.3546 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.0818 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.4255 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.1774 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.5564 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 2.1724 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 1.2781 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.3996 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.5041 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 0.0783 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.3967 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.5649 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.7165 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -0.0853 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 3.7683 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.1309 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 3.8431 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.9571 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 5.0138 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 5.1397 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 3.2008 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.8947 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.4415 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 4.5016 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 5.4726 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 6.6983 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 6.5549 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 4.7807 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 6.8664 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 5.9964 -4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 7.1800 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 4.8281 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 2.9406 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.9896 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 4.3114 -4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 2.6505 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -4.1973 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -4.0644 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -3.0942 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.0921 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.5868 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.2612 3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 22 35 1 0 24 25 1 1 25 26 1 0 26 27 1 0 35 27 1 0 5 36 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 13 1 0 35 33 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 33 1 0 36 10 1 0 31 32 1 0 8 7 1 0 22 23 1 6 24 23 1 0 8 10 1 0 5 4 1 0 15 16 1 0 13 14 1 1 13 24 1 0 27 28 1 1 33 34 1 0 36 37 1 1 4 2 1 0 22 18 1 0 2 1 1 0 36 38 1 0 2 3 2 0 22 24 1 0 16 17 1 0 18 16 1 0 18 19 1 0 6 5 1 0 19 20 1 0 6 7 1 0 20 21 2 0 8 9 1 1 20 62 1 0 6 43 1 0 6 44 1 0 5 42 1 6 7 45 1 0 7 46 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 15 58 1 6 18 61 1 6 16 59 1 1 9 47 1 0 9 48 1 0 9 49 1 0 37 85 1 0 37 86 1 0 37 87 1 0 38 88 1 0 38 89 1 0 38 90 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 35 84 1 6 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 31 76 1 6 33 80 1 1 32 77 1 0 32 78 1 0 32 79 1 0 23 63 1 0 23 64 1 0 14 55 1 0 14 56 1 0 14 57 1 0 28 69 1 0 28 70 1 0 28 71 1 0 34 81 1 0 34 82 1 0 34 83 1 0 1 39 1 0 1 40 1 0 1 41 1 0 17 60 1 0 M END PDB for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.691 -5.287 0.253 0.00 0.00 C+0 HETATM 2 C UNK 0 4.819 -4.134 -0.139 0.00 0.00 C+0 HETATM 3 O UNK 0 4.968 -3.472 -1.156 0.00 0.00 O+0 HETATM 4 O UNK 0 3.854 -3.946 0.801 0.00 0.00 O+0 HETATM 5 C UNK 0 2.925 -2.866 0.564 0.00 0.00 C+0 HETATM 6 C UNK 0 1.792 -3.379 -0.316 0.00 0.00 C+0 HETATM 7 C UNK 0 0.772 -2.286 -0.600 0.00 0.00 C+0 HETATM 8 C UNK 0 0.143 -1.586 0.655 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.866 -2.561 1.321 0.00 0.00 C+0 HETATM 10 C UNK 0 1.296 -1.220 1.695 0.00 0.00 C+0 HETATM 11 C UNK 0 1.870 0.166 1.335 0.00 0.00 C+0 HETATM 12 C UNK 0 0.844 1.282 1.564 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.614 0.948 1.125 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.442 0.558 2.381 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.580 -0.251 0.111 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.971 -0.391 -0.568 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.086 -1.635 -1.263 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.241 0.794 -1.535 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.385 0.690 -2.697 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.843 -0.086 -3.708 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.899 -0.699 -3.726 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.016 2.175 -0.893 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.590 2.710 -0.818 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.241 2.249 0.461 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.596 3.364 1.449 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.543 4.431 0.903 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.715 3.845 0.084 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.488 2.785 0.908 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.745 4.955 -0.233 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.264 5.980 -1.242 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.866 5.305 -2.557 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.480 6.396 -3.564 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.737 4.266 -2.312 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.332 3.586 -3.628 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.150 3.205 -1.222 0.00 0.00 C+0 HETATM 36 C UNK 0 2.401 -2.331 1.920 0.00 0.00 C+0 HETATM 37 C UNK 0 1.842 -3.484 2.798 0.00 0.00 C+0 HETATM 38 C UNK 0 3.610 -1.782 2.725 0.00 0.00 C+0 HETATM 39 H UNK 0 6.465 -5.431 -0.506 0.00 0.00 H+0 HETATM 40 H UNK 0 6.176 -5.076 1.210 0.00 0.00 H+0 HETATM 41 H UNK 0 5.092 -6.199 0.318 0.00 0.00 H+0 HETATM 42 H UNK 0 3.442 -2.046 0.048 0.00 0.00 H+0 HETATM 43 H UNK 0 2.201 -3.736 -1.269 0.00 0.00 H+0 HETATM 44 H UNK 0 1.317 -4.261 0.125 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.008 -2.724 -1.231 0.00 0.00 H+0 HETATM 46 H UNK 0 1.278 -1.539 -1.226 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.687 -3.601 1.032 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.823 -2.522 2.414 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.906 -2.355 1.063 0.00 0.00 H+0 HETATM 50 H UNK 0 0.838 -1.082 2.683 0.00 0.00 H+0 HETATM 51 H UNK 0 2.737 0.426 1.947 0.00 0.00 H+0 HETATM 52 H UNK 0 2.217 0.177 0.296 0.00 0.00 H+0 HETATM 53 H UNK 0 0.857 1.556 2.627 0.00 0.00 H+0 HETATM 54 H UNK 0 1.220 2.172 1.045 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.311 1.278 3.196 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.155 -0.400 2.810 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.512 0.504 2.166 0.00 0.00 H+0 HETATM 58 H UNK 0 0.085 0.078 -0.698 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.759 -0.397 0.192 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.814 -1.565 -1.913 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.285 0.717 -1.860 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.107 -0.085 -4.527 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.375 3.768 -0.914 0.00 0.00 H+0 HETATM 64 H UNK 0 0.211 2.131 -1.268 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.674 3.843 1.802 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.085 2.957 2.336 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.927 5.014 1.750 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.966 5.140 0.298 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.820 3.201 1.867 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.896 1.895 1.120 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.379 2.442 0.370 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.665 4.502 -0.627 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.037 5.473 0.691 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.073 6.698 -1.423 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.424 6.555 -0.835 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.744 4.781 -2.958 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.528 6.866 -3.295 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.393 5.996 -4.578 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.244 7.180 -3.602 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.864 4.828 -1.963 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.131 2.941 -4.004 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.427 2.990 -3.500 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.085 4.311 -4.408 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.989 2.651 -1.667 0.00 0.00 H+0 HETATM 85 H UNK 0 2.628 -4.197 3.073 0.00 0.00 H+0 HETATM 86 H UNK 0 1.064 -4.064 2.303 0.00 0.00 H+0 HETATM 87 H UNK 0 1.424 -3.094 3.733 0.00 0.00 H+0 HETATM 88 H UNK 0 4.218 -1.092 2.131 0.00 0.00 H+0 HETATM 89 H UNK 0 4.283 -2.587 3.043 0.00 0.00 H+0 HETATM 90 H UNK 0 3.276 -1.261 3.630 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 36 4 6 42 CONECT 6 5 7 43 44 CONECT 7 8 6 45 46 CONECT 8 15 7 10 9 CONECT 9 8 47 48 49 CONECT 10 11 36 8 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 15 14 24 CONECT 14 13 55 56 57 CONECT 15 8 13 16 58 CONECT 16 15 17 18 59 CONECT 17 16 60 CONECT 18 22 16 19 61 CONECT 19 18 20 CONECT 20 19 21 62 CONECT 21 20 CONECT 22 35 23 18 24 CONECT 23 22 24 63 64 CONECT 24 25 23 13 22 CONECT 25 24 26 65 66 CONECT 26 25 27 67 68 CONECT 27 26 35 29 28 CONECT 28 27 69 70 71 CONECT 29 27 30 72 73 CONECT 30 29 31 74 75 CONECT 31 30 33 32 76 CONECT 32 31 77 78 79 CONECT 33 35 31 34 80 CONECT 34 33 81 82 83 CONECT 35 22 27 33 84 CONECT 36 5 10 37 38 CONECT 37 36 85 86 87 CONECT 38 36 88 89 90 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 7 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 17 CONECT 61 18 CONECT 62 20 CONECT 63 23 CONECT 64 23 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 34 CONECT 82 34 CONECT 83 34 CONECT 84 35 CONECT 85 37 CONECT 86 37 CONECT 87 37 CONECT 88 38 CONECT 89 38 CONECT 90 38 MASTER 0 0 0 0 0 0 0 0 90 0 190 0 END SMILES for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)[H]O[C@]1([H])[C@]([H])(OC([H])=O)[C@]23C([H])([H])[C@]2(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]32[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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@]3(C([H])([H])[H])[C@@]12[H] INCHI for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol)InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1 3D Structure for NP0025697 (3beta-acetoxy-12alpha-formyloxy-13,27-cyclours-11-alpha-ol) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H52O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 528.7740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 528.38147 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-(formyloxy)-12-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,7S,10S,11R,12S,13R,14S,15R,16S,17R,20R)-13-(formyloxy)-12-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]([H])(OC([H])=O)[C@]23C([H])([H])[C@]2(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]32[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([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@]3(C([H])([H])[H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3/t19-,20+,22-,23+,24+,25-,26-,27+,29-,30+,31-,32-,33-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZCCHAKTYCBMAMA-PSXKRCTBSA-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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