70679470 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 68 69 15 11 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 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 2 1 7 -1 8 -1 1 1 1 1 3 4 5 5 6 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 37 3 7 8 9 22 25 38 67 38 68 69 12 13 23 16 17 20 21 15 16 22 27 28 39 40 24 29 19 20 25 30 31 41 42 26 33 24 32 34 43 26 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 35 38 60 61 62 36 63 37 64 37 65 66 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 1 2 1 1 11 12 23 13 20 21 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 68 69 5.3429 4.4768 6.2089 9.673 4.4768 6.2089 4.4768 5.8429 4.8429 0.5369 6.2089 6.2089 7.0749 7.0749 7.9409 7.0749 5.3429 8.807 9.673 7.9409 7.0749 6.2089 5.3429 5.3429 8.807 7.9409 7.9409 8.807 4.4768 10.539 9.673 5.3429 6.2089 4.4768 4.4768 3.6108 3.6108 5.3429 8.4779 7.6118 9.673 7.9409 4.8059 7.9409 7.3209 7.9409 8.5609 9.117 9.3439 8.497 4.7868 3.9399 4.1668 10.849 11.0759 10.229 9.053 9.673 10.293 6.5189 5.672 5.8989 4.4768 4.4768 3.0739 3.0739 3.9399 1.0739 0 1.5 0 2 8 9 9 1 0.634 2.366 4.25 6 5 6.5 3.5 3 4.5 4.5 6.5 6 6 7.5 3 6.5 3.5 7.5 8 2 3.5 5 6.5 5 7.5 8 6 8 6.5 7.5 8.5 2.69 4.81 6.62 5.38 3.19 8.62 2 1.38 2 2.9631 3.81 4.0369 5.5369 5.31 4.4631 5.9631 6.81 7.0369 5 4.38 5 8.5369 8.31 7.4631 5.38 8.62 6.19 7.81 8.69 4.56 4.56 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 14 17 22 23 23 32 34 35 36 16 17 16 22 24 24 32 34 35 36 37 37 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 988 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C22000000000000000000000000000000000000306080000000000000014000001A00000820000D04809800320E800003108842A0D208800200002420000888010608C808263280151280710024C01108998788C8F08EE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-yl-1-cyclohexa-2,5-dienylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(<I>Z</I>)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxidanylidene-5-propan-2-yl-cyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-yl-phenyl] phosphate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-4-keto-2-methyl-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H31O7P.Na.H2O/c1-15(2)21-13-23(17(5)11-25(21)29)27(19-9-7-8-10-20(19)28(30)31)24-14-22(16(3)4)26(12-18(24)6)35-36(32,33)34;;/h7-16H,1-6H3,(H,30,31)(H2,32,33,34);;1H2/q;+1;/p-2/b27-23+;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDIPVQPSQQDDDX-AORMABMESA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.16542422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H31NaO8P- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1C(=C2C=C(C(=O)C=C2C)C(C)C)C3=CC=CC=C3C(=O)O)C(C)C)OP(=O)([O-])[O-].O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1/C(=C/2\C=C(C(=O)C=C2C)C(C)C)/C3=CC=CC=C3C(=O)O)C(C)C)OP(=O)([O-])[O-].O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.16542422 38 0 0 0 1 1 0 0 3 -1