Showing NP-Card for 17-O-acetyltestosterone (NP0025648)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:43:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 17-O-acetyltestosterone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | It was first documented in 2001 (Shimizu, T., et al.). Based on a literature review very few articles have been published on Androst-4-en-3-one, 17-(acetyloxy)-, (17.Beta.)-. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025648 (17-O-acetyltestosterone)Mrv1652306192119433D 54 57 0 0 0 0 999 V2000 -4.8970 -3.0309 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -3.5693 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -4.6232 -3.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.7150 -2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -3.1076 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0377 -4.0626 -1.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7777 -3.1937 -1.5939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2557 -1.7414 -1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 -0.8109 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1025 -0.8086 -1.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0200 0.1841 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0966 -0.0801 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.1828 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.3176 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.4421 3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.2065 3.8173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9956 -0.7999 3.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7619 -0.1878 1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1880 1.2384 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -1.1391 0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6397 -1.1965 1.4774 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5451 -2.1771 0.7314 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6546 -1.8796 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5081 -0.6196 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.9480 -5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.0576 -4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -3.7163 -5.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -3.5574 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -4.7860 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -4.6279 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -3.2954 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -3.5350 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -1.3213 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.2046 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.8087 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.5459 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.1346 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 1.2050 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.1162 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -0.7607 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.8461 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.8822 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.6778 3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 1.6667 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.2512 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.9257 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.1533 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.2040 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.5141 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -2.1608 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -3.1891 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.2510 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -0.3470 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -0.7789 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 0 0 0 9 8 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 23 8 1 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 18 20 1 0 0 0 0 12 11 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 23 1 0 0 0 0 11 10 1 0 0 0 0 14 15 2 0 0 0 0 10 9 1 0 0 0 0 18 19 1 1 0 0 0 20 9 1 0 0 0 0 23 24 1 1 0 0 0 13 12 2 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 2 1 0 0 0 0 18 12 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 13 39 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 20 47 1 6 0 0 0 9 34 1 1 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 8 33 1 6 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 5 28 1 1 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END 3D MOL for NP0025648 (17-O-acetyltestosterone)RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -4.8970 -3.0309 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -3.5693 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -4.6232 -3.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.7150 -2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -3.1076 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0377 -4.0626 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.1937 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.7414 -1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 -0.8109 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1025 -0.8086 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.1841 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.0801 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.1828 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.3176 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.4421 3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.2065 3.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -0.7999 3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -0.1878 1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1880 1.2384 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -1.1391 0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6397 -1.1965 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.1771 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.8796 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5081 -0.6196 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.9480 -5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.0576 -4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -3.7163 -5.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -3.5574 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -4.7860 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -4.6279 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -3.2954 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -3.5350 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -1.3213 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.2046 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.8087 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.5459 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.1346 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 1.2050 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.1162 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -0.7607 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.8461 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.8822 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.6778 3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 1.6667 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.2512 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.9257 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.1533 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.2040 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.5141 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -2.1608 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -3.1891 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.2510 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -0.3470 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -0.7789 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 9 8 1 0 23 22 1 0 22 21 1 0 23 8 1 0 16 14 1 0 16 17 1 0 14 13 1 0 18 20 1 0 12 11 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 23 1 0 11 10 1 0 14 15 2 0 10 9 1 0 18 19 1 1 20 9 1 0 23 24 1 1 13 12 2 0 5 4 1 0 18 17 1 0 4 2 1 0 18 12 1 0 2 1 1 0 2 3 2 0 16 40 1 0 16 41 1 0 13 39 1 0 17 42 1 0 17 43 1 0 11 37 1 0 11 38 1 0 10 35 1 0 10 36 1 0 20 47 1 6 9 34 1 1 22 50 1 0 22 51 1 0 21 48 1 0 21 49 1 0 8 33 1 6 7 31 1 0 7 32 1 0 6 29 1 0 6 30 1 0 5 28 1 1 19 44 1 0 19 45 1 0 19 46 1 0 24 52 1 0 24 53 1 0 24 54 1 0 1 25 1 0 1 26 1 0 1 27 1 0 M END 3D SDF for NP0025648 (17-O-acetyltestosterone)Mrv1652306192119433D 54 57 0 0 0 0 999 V2000 -4.8970 -3.0309 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -3.5693 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -4.6232 -3.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.7150 -2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -3.1076 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0377 -4.0626 -1.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7777 -3.1937 -1.5939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2557 -1.7414 -1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 -0.8109 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1025 -0.8086 -1.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0200 0.1841 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0966 -0.0801 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.1828 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.3176 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.4421 3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.2065 3.8173 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9956 -0.7999 3.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7619 -0.1878 1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1880 1.2384 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -1.1391 0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6397 -1.1965 1.4774 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5451 -2.1771 0.7314 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6546 -1.8796 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5081 -0.6196 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.9480 -5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.0576 -4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -3.7163 -5.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -3.5574 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -4.7860 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -4.6279 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -3.2954 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -3.5350 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -1.3213 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.2046 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.8087 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.5459 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.1346 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 1.2050 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.1162 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -0.7607 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.8461 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.8822 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.6778 3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 1.6667 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.2512 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.9257 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.1533 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.2040 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.5141 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -2.1608 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -3.1891 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.2510 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -0.3470 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -0.7789 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 0 0 0 9 8 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 23 8 1 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 18 20 1 0 0 0 0 12 11 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 23 1 0 0 0 0 11 10 1 0 0 0 0 14 15 2 0 0 0 0 10 9 1 0 0 0 0 18 19 1 1 0 0 0 20 9 1 0 0 0 0 23 24 1 1 0 0 0 13 12 2 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 2 1 0 0 0 0 18 12 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 13 39 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 20 47 1 6 0 0 0 9 34 1 1 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 8 33 1 6 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 5 28 1 1 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 M END > <DATABASE_ID> NP0025648 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21-/m0/s1 > <INCHI_KEY> DJPZSBANTAQNFN-STHVQZNPSA-N > <FORMULA> C21H30O3 > <MOLECULAR_WEIGHT> 330.468 > <EXACT_MASS> 330.219494826 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 38.217353983736224 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,10R,11R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate > <ALOGPS_LOGP> 3.30 > <JCHEM_LOGP> 3.8065487080000002 > <ALOGPS_LOGS> -4.78 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.086854770663848 > <JCHEM_PKA_STRONGEST_BASIC> -4.814621982125219 > <JCHEM_POLAR_SURFACE_AREA> 43.370000000000005 > <JCHEM_REFRACTIVITY> 93.58129999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.43e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,10R,11R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025648 (17-O-acetyltestosterone)RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -4.8970 -3.0309 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -3.5693 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -4.6232 -3.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.7150 -2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -3.1076 -1.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0377 -4.0626 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.1937 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.7414 -1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2996 -0.8109 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1025 -0.8086 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.1841 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.0801 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.1828 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.3176 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.4421 3.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.2065 3.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -0.7999 3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -0.1878 1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1880 1.2384 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -1.1391 0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6397 -1.1965 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.1771 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.8796 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5081 -0.6196 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.9480 -5.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.0576 -4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -3.7163 -5.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -3.5574 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -4.7860 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -4.6279 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -3.2954 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 -3.5350 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -1.3213 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.2046 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.8087 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.5459 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.1346 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 1.2050 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.1162 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -0.7607 4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.8461 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.8822 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -0.6778 3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 1.6667 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 1.2512 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.9257 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.1533 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.2040 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.5141 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -2.1608 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -3.1891 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.2510 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -0.3470 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -0.7789 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 9 8 1 0 23 22 1 0 22 21 1 0 23 8 1 0 16 14 1 0 16 17 1 0 14 13 1 0 18 20 1 0 12 11 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 23 1 0 11 10 1 0 14 15 2 0 10 9 1 0 18 19 1 1 20 9 1 0 23 24 1 1 13 12 2 0 5 4 1 0 18 17 1 0 4 2 1 0 18 12 1 0 2 1 1 0 2 3 2 0 16 40 1 0 16 41 1 0 13 39 1 0 17 42 1 0 17 43 1 0 11 37 1 0 11 38 1 0 10 35 1 0 10 36 1 0 20 47 1 6 9 34 1 1 22 50 1 0 22 51 1 0 21 48 1 0 21 49 1 0 8 33 1 6 7 31 1 0 7 32 1 0 6 29 1 0 6 30 1 0 5 28 1 1 19 44 1 0 19 45 1 0 19 46 1 0 24 52 1 0 24 53 1 0 24 54 1 0 1 25 1 0 1 26 1 0 1 27 1 0 M END PDB for NP0025648 (17-O-acetyltestosterone)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 -4.897 -3.031 -4.819 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.526 -3.569 -3.471 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.939 -4.623 -3.010 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.665 -2.715 -2.853 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.229 -3.108 -1.536 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.038 -4.063 -1.677 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.778 -3.194 -1.594 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.256 -1.741 -1.420 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.300 -0.811 -0.641 0.00 0.00 C+0 HETATM 10 C UNK 0 1.103 -0.809 -1.268 0.00 0.00 C+0 HETATM 11 C UNK 0 2.020 0.184 -0.568 0.00 0.00 C+0 HETATM 12 C UNK 0 2.097 -0.080 0.916 0.00 0.00 C+0 HETATM 13 C UNK 0 3.298 -0.183 1.512 0.00 0.00 C+0 HETATM 14 C UNK 0 3.433 -0.318 2.980 0.00 0.00 C+0 HETATM 15 O UNK 0 4.550 -0.442 3.476 0.00 0.00 O+0 HETATM 16 C UNK 0 2.187 -0.207 3.817 0.00 0.00 C+0 HETATM 17 C UNK 0 0.996 -0.800 3.079 0.00 0.00 C+0 HETATM 18 C UNK 0 0.762 -0.188 1.665 0.00 0.00 C+0 HETATM 19 C UNK 0 0.188 1.238 1.827 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.221 -1.139 0.873 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.640 -1.196 1.477 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.545 -2.177 0.731 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.655 -1.880 -0.783 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.508 -0.620 -1.011 0.00 0.00 C+0 HETATM 25 H UNK 0 -4.004 -2.948 -5.443 0.00 0.00 H+0 HETATM 26 H UNK 0 -5.382 -2.058 -4.708 0.00 0.00 H+0 HETATM 27 H UNK 0 -5.599 -3.716 -5.302 0.00 0.00 H+0 HETATM 28 H UNK 0 -4.062 -3.557 -0.983 0.00 0.00 H+0 HETATM 29 H UNK 0 -2.031 -4.786 -0.854 0.00 0.00 H+0 HETATM 30 H UNK 0 -2.055 -4.628 -2.614 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.174 -3.295 -2.502 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.158 -3.535 -0.759 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.368 -1.321 -2.431 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.705 0.205 -0.745 0.00 0.00 H+0 HETATM 35 H UNK 0 1.550 -1.809 -1.215 0.00 0.00 H+0 HETATM 36 H UNK 0 1.035 -0.546 -2.330 0.00 0.00 H+0 HETATM 37 H UNK 0 3.013 0.135 -1.033 0.00 0.00 H+0 HETATM 38 H UNK 0 1.654 1.205 -0.733 0.00 0.00 H+0 HETATM 39 H UNK 0 4.234 -0.116 0.967 0.00 0.00 H+0 HETATM 40 H UNK 0 2.344 -0.761 4.749 0.00 0.00 H+0 HETATM 41 H UNK 0 2.025 0.846 4.070 0.00 0.00 H+0 HETATM 42 H UNK 0 1.162 -1.882 2.986 0.00 0.00 H+0 HETATM 43 H UNK 0 0.105 -0.678 3.707 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.132 1.667 0.872 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.676 1.251 2.499 0.00 0.00 H+0 HETATM 46 H UNK 0 0.930 1.926 2.250 0.00 0.00 H+0 HETATM 47 H UNK 0 0.197 -2.153 0.956 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.101 -0.204 1.473 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.594 -1.514 2.525 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.544 -2.161 1.185 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.159 -3.189 0.904 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.108 0.251 -0.483 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.559 -0.347 -2.071 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.534 -0.779 -0.660 0.00 0.00 H+0 CONECT 1 2 25 26 27 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 23 4 28 CONECT 6 7 5 29 30 CONECT 7 8 6 31 32 CONECT 8 9 23 7 33 CONECT 9 8 10 20 34 CONECT 10 11 9 35 36 CONECT 11 12 10 37 38 CONECT 12 11 13 18 CONECT 13 14 12 39 CONECT 14 16 13 15 CONECT 15 14 CONECT 16 14 17 40 41 CONECT 17 16 18 42 43 CONECT 18 20 19 17 12 CONECT 19 18 44 45 46 CONECT 20 21 18 9 47 CONECT 21 20 22 48 49 CONECT 22 23 21 50 51 CONECT 23 22 8 5 24 CONECT 24 23 52 53 54 CONECT 25 1 CONECT 26 1 CONECT 27 1 CONECT 28 5 CONECT 29 6 CONECT 30 6 CONECT 31 7 CONECT 32 7 CONECT 33 8 CONECT 34 9 CONECT 35 10 CONECT 36 10 CONECT 37 11 CONECT 38 11 CONECT 39 13 CONECT 40 16 CONECT 41 16 CONECT 42 17 CONECT 43 17 CONECT 44 19 CONECT 45 19 CONECT 46 19 CONECT 47 20 CONECT 48 21 CONECT 49 21 CONECT 50 22 CONECT 51 22 CONECT 52 24 CONECT 53 24 CONECT 54 24 MASTER 0 0 0 0 0 0 0 0 54 0 114 0 END SMILES for NP0025648 (17-O-acetyltestosterone)[H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O INCHI for NP0025648 (17-O-acetyltestosterone)InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21-/m0/s1 3D Structure for NP0025648 (17-O-acetyltestosterone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H30O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 330.4680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 330.21949 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,10R,11R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,10R,11R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DJPZSBANTAQNFN-STHVQZNPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6941980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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