69176070 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 60 61 62 63 64 65 66 67 20 17 15 11 11 9 8 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 3 4 2 5 2 2 3 3 3 3 6 7 7 8 8 9 10 11 12 13 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 67 10 12 13 14 18 19 58 23 60 29 34 36 65 66 16 19 21 26 17 20 37 18 25 38 23 24 22 29 22 39 40 23 41 42 30 43 44 28 31 32 27 45 46 47 48 49 28 50 51 33 34 52 53 54 55 56 57 35 59 36 61 62 63 36 64 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 15 16 19 21 26 1 1 16 15 20 17 37 2 1 17 16 18 25 38 1 1 18 6 17 23 24 1 1 19 7 15 22 29 1 1 22 19 30 20 43 2 1 23 8 21 18 44 2 1 24 18 28 31 32 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 60 61 62 63 64 65 66 67 0 6.5995 10.2973 6.8452 13.6904 5.5618 8.5755 5.3385 10.6057 10.4001 2.5435 10.1945 11.292 9.3026 7.9366 7.9366 7.0706 6.2046 8.8828 8.8828 7.0706 9.4664 6.2046 5.2946 7.0866 7.9366 6.1886 5.2865 9.6929 10.4664 4.9598 4.3677 4.3511 9.5901 3.4198 3.4115 8.0266 7.81 8.6318 9.4202 7.4691 6.6721 9.7482 6.2046 7.3047 7.6958 8.5566 7.9366 7.3166 5.7913 6.5896 10.4664 11.0864 10.4664 5.544 4.7522 4.3756 8.9911 4.3797 5.3385 4.3535 9.3192 8.9938 2.8865 10.6967 11.6555 7.5995 6.5608 0 9.7286 13.1217 6.5608 6.0277 7.518 6.7617 6.7445 8.7339 3.2094 10.7233 9.8314 9.6258 6.2617 5.2617 4.7617 5.2617 6.5664 4.957 6.7617 5.7617 6.2617 4.7548 3.7202 7.2617 3.1924 3.7132 7.1528 5.7617 5.6972 5.3189 3.1635 8.1475 4.791 3.706 4.4165 4.3424 4.3901 4.6477 7.2366 7.2366 5.2094 6.8817 3.1398 3.8357 7.2617 7.8817 7.2617 2.7165 2.7195 5.1417 5.7617 6.3817 5.9047 6.2814 5.4896 7.978 5.9388 7.3817 2.5435 8.7052 7.9776 5.1072 11.0869 9.3292 0 5 6 5 6 6 5 5 5 15 16 17 18 19 22 23 24 26 37 38 6 7 30 8 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 973 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E0783D32040008000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30FO8P.Ca.ClH.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;1H;;/t12-,15-,16-,17-,19-,20-,21-,22-;;;;/m0..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JLMRXIXKZXRBQA-VKXDLWFVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.0850402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H31CaClFNa2O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na].[Na].Cl.[Ca] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na].[Na].Cl.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.0850402 36 8 8 0 0 0 0 0 5 -1