20839099 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 70 71 72 73 74 75 76 77 78 15 8 8 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 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 8 -1 9 -1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 35 36 36 37 37 4 8 9 10 24 65 25 66 28 26 69 30 70 31 37 78 13 15 18 19 14 38 39 16 40 41 17 20 17 42 43 21 44 45 46 47 48 49 22 50 51 52 53 23 54 27 29 25 26 55 28 56 30 57 58 59 60 31 61 32 62 63 64 67 33 68 34 71 35 36 72 73 74 37 75 76 77 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 24 2 25 26 55 1 1 25 3 24 28 56 1 1 26 5 24 30 57 1 1 28 4 25 31 61 1 1 20 15 50 22 54 23 2 1 23 22 27 29 62 32 2 1 32 29 68 33 71 34 2 1 34 33 35 36 75 37 2 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 70 71 72 73 74 75 76 77 78 6.5991 3.135 4.001 5.7331 2.269 0.5369 5.7331 7.4651 7.0991 6.0991 7.1406 1.9445 1.9445 2.8105 2.8105 3.6765 3.6765 0.9445 1.4445 2.8105 4.5426 3.6765 3.6765 3.135 4.001 2.269 2.8105 4.8671 4.5426 1.403 4.8671 4.5426 5.4086 5.4086 4.5426 6.2746 6.2746 1.3339 1.7324 2.412 3.209 3.8886 4.2871 0.9445 0.3245 0.9445 1.9814 1.1345 0.9076 2.2736 4.8526 5.0795 4.2326 4.2135 3.672 4.538 2.8059 3.1205 2.2736 2.5005 5.404 5.0795 1.8015 1.0044 2.5981 3.4641 4.3301 4.0056 1.732 0 5.9455 4.8526 4.0056 4.2326 6.8116 6.0626 5.664 7.1406 1.81 2.81 0.31 1.31 0.31 1.31 3.31 2.31 0.944 2.676 15.2849 7.285 6.285 5.785 7.785 6.285 7.285 7.285 8.151 8.785 7.785 9.285 10.2849 1.81 1.31 1.31 10.7849 1.81 10.7849 1.81 2.81 11.7849 12.2849 13.2849 13.7849 13.7849 14.7849 6.3926 5.7023 5.31 5.31 5.7023 6.3926 7.905 7.285 6.665 8.461 8.6879 7.841 9.095 7.248 8.095 8.3219 8.975 2.12 1 1 11.3219 11.0949 10.248 2.12 10.4749 2.2849 2.2849 3.12 0 3.12 12.0949 0 1.62 11.9749 14.3219 14.0949 13.248 13.4749 15.3676 14.6773 15.9049 5 5 6 5 24 25 26 28 2 3 5 4 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 747 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C02000000000000000000000000000000000000200000000000000000000000001A00000820000E14A0800202000000031088422852808200000020000008080140000809141600010000500005A000099003CAECC44F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(2S,3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-2-yl] phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;[(1S,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O.C6H13O9P/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;2-7,9-11H,1H2,(H2,12,13,14)/p-2/b9-6+,12-11+,16-8+,17-13+;/t;3-,4-,5-,6-/m.1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CSYMKPAKPUXVPI-UJDOYFGCSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.24373450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H41O10P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.C(C(C(C(C(C=O)OP(=O)([O-])[O-])O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.C([C@H]([C@H]([C@@H]([C@@H](C=O)OP(=O)([O-])[O-])O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.24373450 37 4 4 0 4 4 0 0 2 -1