70633853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 15 9 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 5 7 8 9 24 19 53 23 28 31 58 59 11 12 15 32 13 16 33 14 15 34 14 18 20 23 35 36 37 17 21 38 19 22 39 19 40 41 42 43 44 45 24 46 47 25 26 27 28 25 48 29 49 50 51 30 52 54 55 31 56 31 57 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 10 11 15 12 32 2 1 11 10 13 16 33 3 1 12 10 15 14 34 2 1 13 11 14 18 20 1 1 14 12 13 23 35 1 1 16 11 17 21 38 3 1 17 16 19 22 39 3 1 19 3 17 18 42 3 1 22 17 25 26 27 1 1 24 2 21 25 48 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 11.3697 2.9438 6.4739 9.3661 10.7018 2 12.0375 12.114 10.6254 6.6831 6.4739 7.6718 7.3399 8.077 7.0882 5.6079 5.6079 7.3399 6.4739 8.206 4.714 4.714 9.0555 3.8079 3.8079 5.5838 4.739 9.7233 2.8641 3.8079 2.8641 6.0938 5.9728 8.408 8.4665 6.5744 7.5193 5.6127 6.1448 7.9505 7.552 7.0108 8.516 8.7429 7.896 4.3203 5.1185 3.2704 5.8896 6.1231 5.278 5.2819 7.0108 9.197 9.9546 2.3284 3.815 12.6442 11.9861 -2.0876 -0.8685 2.1556 0.1453 -1.3433 2.8 -2.8319 -1.4198 -2.7555 -1.8162 -0.8444 -1.9192 -0.3444 -1.0114 -2.7245 -0.3444 0.6556 0.6556 1.1556 0.1556 -0.879 1.1903 -0.8052 -0.3652 0.6764 1.6836 2.275 -1.5495 1.2117 2.8319 2.2967 -2.0087 -1.2094 -2.3441 -1.4938 -3.0716 -3.1701 -0.9643 0.3456 0.548 1.2382 1.4656 -0.3813 0.4656 0.6926 -1.358 -1.3488 -0.0562 1.1443 1.9894 2.2229 2.5746 2.4656 -1.8772 -2.1248 0.8996 3.4519 -2.7041 -0.8131 3 5 5 5 3 3 3 5 6 11 12 13 14 16 17 19 22 24 10 34 20 23 21 19 3 26 2 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 956 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07839020000000000000000000018000001800000003060C1000000000060C00000001B00000820000F14A080020200000003108842A052008200000020000008080140004800101200010000400004800008018388CCF0CF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxo-ethyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxoethyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3<I>S</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,11<I>R</I>,17<I>S</I>)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.0<SUP>2,7</SUP>.0<SUP>3,5</SUP>.0<SUP>11,16</SUP>]octadeca-12,15-dienyl]-2-oxoethyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-7,11-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxoethyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3S,5R,6S,7S,11R,17S)-17-fluoranyl-7,11-dimethyl-9-oxidanyl-14-oxidanylidene-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-oxidanylidene-ethyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3S,5R,6S,7S,11R,17S)-17-fluoro-9-hydroxy-14-keto-7,11-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-dienyl]-2-keto-ethyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28FO7P/c1-21-4-3-10(24)5-14(21)15(23)7-13-18-11-6-12(11)19(17(26)9-30-31(27,28)29)22(18,2)8-16(25)20(13)21/h3-5,11-13,15-16,18-20,25H,6-9H2,1-2H3,(H2,27,28,29)/t11-,12+,13?,15-,16?,18?,19+,20?,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDDNCQRDOKOBER-PNRIJHCXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15566839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28FO7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC(C3C(C1C4CC4C2C(=O)COP(=O)(O)O)CC(C5=CC(=O)C=CC35C)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC(C3C(C1[C@H]4C[C@H]4[C@@H]2C(=O)COP(=O)(O)O)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.15566839 31 10 6 4 0 0 0 0 1 -1