sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride

C314H421ClNNaO56P2 — CID 159989941

IUPACsodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride
SMILESC/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2CCCCC2)CC1(C)C.CC(=O)CCC(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)C1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C3CCCN3)CC2(C)C)C(C)(C)CC(OC(=O)C2CCCC2)C1=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)CC(C)C1.CC1=C(C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)C1=O.COC1=C(O)C(C(O)COC(=O)CCC(=O)OC2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C4OC(=O)C([O-])=C4O)CC3(C)C)=C(C)C2=O)OC1=O.COP(C)(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)(OC)OC)CC2(C)C)=C(C)C1=O.Cl.[Na+]
InChIInChI=1S/C61H74O20.C51H67NO6.C49H66O7.C45H62O4.C44H62O9P2.C43H58O5.C21H32O5.ClH.Na/c1-34(18-14-20-36(3)22-24-40-38(5)50(68)44(30-60(40,7)8)78-48(66)28-26-46(64)76-32-42(62)55-52(70)53(71)58(73)80-55)16-12-13-17-35(2)19-15-21-37(4)23-25-41-39(6)51(69)45(31-61(41,9)10)79-49(67)29-27-47(65)77-33-43(63)56-54(72)57(75-11)59(74)81-56;1-34(20-15-22-36(3)27-29-41-38(5)46(53)44(32-50(41,7)8)57-48(55)40-24-13-14-25-40)18-11-12-19-35(2)21-16-23-37(4)28-30-42-39(6)47(54)45(33-51(42,9)10)58-49(56)43-26-17-31-52-43;1-34(18-14-20-36(3)22-25-43-38(5)30-41(32-48(43,8)9)55-46(53)28-24-40(7)50)16-12-13-17-35(2)19-15-21-37(4)23-26-44-39(6)31-42(33-49(44,10)11)56-47(54)29-27-45(51)52;1-32(18-14-20-34(3)22-24-40-37(6)28-36(5)30-44(40,8)9)16-12-13-17-33(2)19-15-21-35(4)23-25-41-38(7)29-39(31-45(41,10)11)49-43(48)27-26-42(46)47;1-31(21-17-23-33(3)25-27-37-35(5)41(45)39(29-43(37,7)8)52-54(14,47)49-11)19-15-16-20-32(2)22-18-24-34(4)26-28-38-36(6)42(46)40(30-44(38,9)10)53-55(48,50-12)51-13;1-9-17-32(2)20-15-21-33(3)18-13-14-19-34(4)22-16-23-35(5)26-27-38-36(6)42(46)39(30-43(38,7)8)48-41(45)29-28-40(44)47-31-37-24-11-10-12-25-37;1-14-15(2)21(3,4)12-17(20(14)24)26-19(23)11-10-18(22)25-13-16-8-6-5-7-9-16;;/h12-25,42-45,55-56,62-63,70-72H,26-33H2,1-11H3;11-12,15-16,18-23,27-30,40,43-45,52H,13-14,17,24-26,31-33H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;9,13-23,26-27,37,39H,10-12,24-25,28-31H2,1-8H3;16-17H,5-13H2,1-4H3;1H;/q;;;;;;;;+1/p-1/b13-12+,18-14+,19-15+,24-22+,25-23+,34-16+,35-17+,36-20+,37-21+;12-11+,20-15+,21-16+,29-27+,30-28+,34-18+,35-19+,36-22+,37-23+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;13-12+,18-14+,19-15+,24-22+,25-23+,32-16+,33-17+,34-20+,35-21+;16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+;14-13+,17-9+,21-15+,22-16+,27-26+,32-20+,33-18+,34-19+,35-23+;;;
InChIKeyQDOHWBYXLKYEQE-UPRDFDCLSA-M
MW5226.16 g/mol
LogP65.79
Rot. Bonds109

About sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride

sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride (PubChem CID 159989941) has the molecular formula C314H421ClNNaO56P2 and a molecular weight of 5226.16 g/mol. Its IUPAC name is sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride.

Molecular Properties

Compound Namesodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride
PubChem CID159989941
Molecular FormulaC314H421ClNNaO56P2
Molecular Weight5226.16 g/mol
Exact Mass5221.92
IUPAC Namesodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride
SMILESC/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2CCCCC2)CC1(C)C.CC(=O)CCC(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)C1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C3CCCN3)CC2(C)C)C(C)(C)CC(OC(=O)C2CCCC2)C1=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)CC(C)C1.CC1=C(C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)C1=O.COC1=C(O)C(C(O)COC(=O)CCC(=O)OC2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C4OC(=O)C([O-])=C4O)CC3(C)C)=C(C)C2=O)OC1=O.COP(C)(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)(OC)OC)CC2(C)C)=C(C)C1=O.Cl.[Na+]
InChIInChI=1S/C61H74O20.C51H67NO6.C49H66O7.C45H62O4.C44H62O9P2.C43H58O5.C21H32O5.ClH.Na/c1-34(18-14-20-36(3)22-24-40-38(5)50(68)44(30-60(40,7)8)78-48(66)28-26-46(64)76-32-42(62)55-52(70)53(71)58(73)80-55)16-12-13-17-35(2)19-15-21-37(4)23-25-41-39(6)51(69)45(31-61(41,9)10)79-49(67)29-27-47(65)77-33-43(63)56-54(72)57(75-11)59(74)81-56;1-34(20-15-22-36(3)27-29-41-38(5)46(53)44(32-50(41,7)8)57-48(55)40-24-13-14-25-40)18-11-12-19-35(2)21-16-23-37(4)28-30-42-39(6)47(54)45(33-51(42,9)10)58-49(56)43-26-17-31-52-43;1-34(18-14-20-36(3)22-25-43-38(5)30-41(32-48(43,8)9)55-46(53)28-24-40(7)50)16-12-13-17-35(2)19-15-21-37(4)23-26-44-39(6)31-42(33-49(44,10)11)56-47(54)29-27-45(51)52;1-32(18-14-20-34(3)22-24-40-37(6)28-36(5)30-44(40,8)9)16-12-13-17-33(2)19-15-21-35(4)23-25-41-38(7)29-39(31-45(41,10)11)49-43(48)27-26-42(46)47;1-31(21-17-23-33(3)25-27-37-35(5)41(45)39(29-43(37,7)8)52-54(14,47)49-11)19-15-16-20-32(2)22-18-24-34(4)26-28-38-36(6)42(46)40(30-44(38,9)10)53-55(48,50-12)51-13;1-9-17-32(2)20-15-21-33(3)18-13-14-19-34(4)22-16-23-35(5)26-27-38-36(6)42(46)39(30-43(38,7)8)48-41(45)29-28-40(44)47-31-37-24-11-10-12-25-37;1-14-15(2)21(3,4)12-17(20(14)24)26-19(23)11-10-18(22)25-13-16-8-6-5-7-9-16;;/h12-25,42-45,55-56,62-63,70-72H,26-33H2,1-11H3;11-12,15-16,18-23,27-30,40,43-45,52H,13-14,17,24-26,31-33H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;9,13-23,26-27,37,39H,10-12,24-25,28-31H2,1-8H3;16-17H,5-13H2,1-4H3;1H;/q;;;;;;;;+1/p-1/b13-12+,18-14+,19-15+,24-22+,25-23+,34-16+,35-17+,36-20+,37-21+;12-11+,20-15+,21-16+,29-27+,30-28+,34-18+,35-19+,36-22+,37-23+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;13-12+,18-14+,19-15+,24-22+,25-23+,32-16+,33-17+,34-20+,35-21+;16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+;14-13+,17-9+,21-15+,22-16+,27-26+,32-20+,33-18+,34-19+,35-23+;;;
InChIKeyQDOHWBYXLKYEQE-UPRDFDCLSA-M
XLogP65.79
TPSA828.26 Ų
H-Bond Donors7
H-Bond Acceptors55
Rotatable Bonds109
Heavy Atoms375
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005226.16
LogP ≤ 565.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1055

Analyze sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride?
The IUPAC name of sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride (CID 159989941) is sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride.
What is the SMILES notation for sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride?
The canonical SMILES for sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride is C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2CCCCC2)CC1(C)C.CC(=O)CCC(=O)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)C1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)C3CCCN3)CC2(C)C)C(C)(C)CC(OC(=O)C2CCCC2)C1=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)CC(C)C1.CC1=C(C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)C1=O.COC1=C(O)C(C(O)COC(=O)CCC(=O)OC2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C4OC(=O)C([O-])=C4O)CC3(C)C)=C(C)C2=O)OC1=O.COP(C)(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)(OC)OC)CC2(C)C)=C(C)C1=O.Cl.[Na+].
What is the InChIKey of sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride?
The InChIKey is QDOHWBYXLKYEQE-UPRDFDCLSA-M. The full InChI is InChI=1S/C61H74O20.C51H67NO6.C49H66O7.C45H62O4.C44H62O9P2.C43H58O5.C21H32O5.ClH.Na/c1-34(18-14-20-36(3)22-24-40-38(5)50(68)44(30-60(40,7)8)78-48(66)28-26-46(64)76-32-42(62)55-52(70)53(71)58(73)80-55)16-12-13-17-35(2)19-15-21-37(4)23-25-41-39(6)51(69)45(31-61(41,9)10)79-49(67)29-27-47(65)77-33-43(63)56-54(72)57(75-11)59(74)81-56;1-34(20-15-22-36(3)27-29-41-38(5)46(53)44(32-50(41,7)8)57-48(55)40-24-13-14-25-40)18-11-12-19-35(2)21-16-23-37(4)28-30-42-39(6)47(54)45(33-51(42,9)10)58-49(56)43-26-17-31-52-43;1-34(18-14-20-36(3)22-25-43-38(5)30-41(32-48(43,8)9)55-46(53)28-24-40(7)50)16-12-13-17-35(2)19-15-21-37(4)23-26-44-39(6)31-42(33-49(44,10)11)56-47(54)29-27-45(51)52;1-32(18-14-20-34(3)22-24-40-37(6)28-36(5)30-44(40,8)9)16-12-13-17-33(2)19-15-21-35(4)23-25-41-38(7)29-39(31-45(41,10)11)49-43(48)27-26-42(46)47;1-31(21-17-23-33(3)25-27-37-35(5)41(45)39(29-43(37,7)8)52-54(14,47)49-11)19-15-16-20-32(2)22-18-24-34(4)26-28-38-36(6)42(46)40(30-44(38,9)10)53-55(48,50-12)51-13;1-9-17-32(2)20-15-21-33(3)18-13-14-19-34(4)22-16-23-35(5)26-27-38-36(6)42(46)39(30-43(38,7)8)48-41(45)29-28-40(44)47-31-37-24-11-10-12-25-37;1-14-15(2)21(3,4)12-17(20(14)24)26-19(23)11-10-18(22)25-13-16-8-6-5-7-9-16;;/h12-25,42-45,55-56,62-63,70-72H,26-33H2,1-11H3;11-12,15-16,18-23,27-30,40,43-45,52H,13-14,17,24-26,31-33H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;9,13-23,26-27,37,39H,10-12,24-25,28-31H2,1-8H3;16-17H,5-13H2,1-4H3;1H;/q;;;;;;;;+1/p-1/b13-12+,18-14+,19-15+,24-22+,25-23+,34-16+,35-17+,36-20+,37-21+;12-11+,20-15+,21-16+,29-27+,30-28+,34-18+,35-19+,36-22+,37-23+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;13-12+,18-14+,19-15+,24-22+,25-23+,32-16+,33-17+,34-20+,35-21+;16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+;14-13+,17-9+,21-15+,22-16+,27-26+,32-20+,33-18+,34-19+,35-23+;;;.
What are the key properties of sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride?
sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride has a molecular weight of 5226.16 g/mol, XLogP of 65.79, 109 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-O-(cyclohexylmethyl) 4-O-(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) butanedioate;1-O-(cyclohexylmethyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(cyclopentanecarbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;3-hydroxy-2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-5-oxo-2H-furan-4-olate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid;hydrochloride is sourced from PubChem (CID 159989941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).