sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride

C360H481Cl2N2NaO62P2 — CID 158940132

IUPACsodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride
SMILESCC(=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)C2CCCN2)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)C(=O)C(OC(=O)CCC(=O)OCC3CCCCC3)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)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)=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(OC(=O)CCC(=O)O)C1.CC1=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-])=C4C)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.Cl.[Na+]
InChIInChI=1S/C62H76O18.C62H84O10.C50H66N2O6.C49H66O7.C48H64O8.C45H62O4.C44H62O9P2.2ClH.Na/c1-35(19-15-21-37(3)23-25-43-39(5)53(69)47(31-61(43,9)10)77-51(67)29-27-49(65)75-33-45(63)57-41(7)56(72)60(74)79-57)17-13-14-18-36(2)20-16-22-38(4)24-26-44-40(6)54(70)48(32-62(44,11)12)78-52(68)30-28-50(66)76-34-46(64)58-55(71)42(8)59(73)80-58;1-43(23-19-25-45(3)31-33-51-47(5)59(67)53(39-61(51,7)8)71-57(65)37-35-55(63)69-41-49-27-13-11-14-28-49)21-17-18-22-44(2)24-20-26-46(4)32-34-52-48(6)60(68)54(40-62(52,9)10)72-58(66)38-36-56(64)70-42-50-29-15-12-16-30-50;1-33(19-13-21-35(3)25-27-39-37(5)45(53)43(31-49(39,7)8)57-47(55)41-23-15-29-51-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(54)44(32-50(40,9)10)58-48(56)42-24-16-30-52-42;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;1-33(17-13-19-35(3)21-23-41-37(5)29-39(31-47(41,7)8)55-45(53)27-25-43(49)50)15-11-12-16-34(2)18-14-20-36(4)22-24-42-38(6)30-40(32-48(42,9)10)56-46(54)28-26-44(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;;;/h13-26,45-48,57-58,63-64,71-72H,27-34H2,1-12H3;17-26,31-34,49-50,53-54H,11-16,27-30,35-42H2,1-10H3;11-14,17-22,25-28,41-44,51-52H,15-16,23-24,29-32H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);11-24,39-40H,25-32H2,1-10H3,(H,49,50)(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;2*1H;/q;;;;;;;;;+1/p-1/b14-13+,19-15+,20-16+,25-23+,26-24+,35-17+,36-18+,37-21+,38-22+;18-17+,23-19+,24-20+,33-31+,34-32+,43-21+,44-22+,45-25+,46-26+;12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+;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+;;;
InChIKeyIVOCGHWKYZHPBM-KMTOAOOFSA-M
MW5984.60 g/mol
LogP76.05
Rot. Bonds127

About sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride

sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride (PubChem CID 158940132) has the molecular formula C360H481Cl2N2NaO62P2 and a molecular weight of 5984.60 g/mol. Its IUPAC name is sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namesodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride
PubChem CID158940132
Molecular FormulaC360H481Cl2N2NaO62P2
Molecular Weight5984.60 g/mol
Exact Mass5979.33
IUPAC Namesodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride
SMILESCC(=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)C2CCCN2)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)C(=O)C(OC(=O)CCC(=O)OCC3CCCCC3)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)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)=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(OC(=O)CCC(=O)O)C1.CC1=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-])=C4C)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.Cl.[Na+]
InChIInChI=1S/C62H76O18.C62H84O10.C50H66N2O6.C49H66O7.C48H64O8.C45H62O4.C44H62O9P2.2ClH.Na/c1-35(19-15-21-37(3)23-25-43-39(5)53(69)47(31-61(43,9)10)77-51(67)29-27-49(65)75-33-45(63)57-41(7)56(72)60(74)79-57)17-13-14-18-36(2)20-16-22-38(4)24-26-44-40(6)54(70)48(32-62(44,11)12)78-52(68)30-28-50(66)76-34-46(64)58-55(71)42(8)59(73)80-58;1-43(23-19-25-45(3)31-33-51-47(5)59(67)53(39-61(51,7)8)71-57(65)37-35-55(63)69-41-49-27-13-11-14-28-49)21-17-18-22-44(2)24-20-26-46(4)32-34-52-48(6)60(68)54(40-62(52,9)10)72-58(66)38-36-56(64)70-42-50-29-15-12-16-30-50;1-33(19-13-21-35(3)25-27-39-37(5)45(53)43(31-49(39,7)8)57-47(55)41-23-15-29-51-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(54)44(32-50(40,9)10)58-48(56)42-24-16-30-52-42;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;1-33(17-13-19-35(3)21-23-41-37(5)29-39(31-47(41,7)8)55-45(53)27-25-43(49)50)15-11-12-16-34(2)18-14-20-36(4)22-24-42-38(6)30-40(32-48(42,9)10)56-46(54)28-26-44(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;;;/h13-26,45-48,57-58,63-64,71-72H,27-34H2,1-12H3;17-26,31-34,49-50,53-54H,11-16,27-30,35-42H2,1-10H3;11-14,17-22,25-28,41-44,51-52H,15-16,23-24,29-32H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);11-24,39-40H,25-32H2,1-10H3,(H,49,50)(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;2*1H;/q;;;;;;;;;+1/p-1/b14-13+,19-15+,20-16+,25-23+,26-24+,35-17+,36-18+,37-21+,38-22+;18-17+,23-19+,24-20+,33-31+,34-32+,43-21+,44-22+,45-25+,46-26+;12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+;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+;;;
InChIKeyIVOCGHWKYZHPBM-KMTOAOOFSA-M
XLogP76.05
TPSA938.03 Ų
H-Bond Donors9
H-Bond Acceptors60
Rotatable Bonds127
Heavy Atoms429
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005984.60
LogP ≤ 576.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1060

Analyze sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride with MolForge

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What is the IUPAC name of sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride?
The IUPAC name of sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride (CID 158940132) is sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride?
The canonical SMILES for sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride is 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)C2CCCN2)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)C(=O)C(OC(=O)CCC(=O)OCC3CCCCC3)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)OCC2CCCCC2)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)=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(OC(=O)CCC(=O)O)C1.CC1=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-])=C4C)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.Cl.[Na+].
What is the InChIKey of sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride?
The InChIKey is IVOCGHWKYZHPBM-KMTOAOOFSA-M. The full InChI is InChI=1S/C62H76O18.C62H84O10.C50H66N2O6.C49H66O7.C48H64O8.C45H62O4.C44H62O9P2.2ClH.Na/c1-35(19-15-21-37(3)23-25-43-39(5)53(69)47(31-61(43,9)10)77-51(67)29-27-49(65)75-33-45(63)57-41(7)56(72)60(74)79-57)17-13-14-18-36(2)20-16-22-38(4)24-26-44-40(6)54(70)48(32-62(44,11)12)78-52(68)30-28-50(66)76-34-46(64)58-55(71)42(8)59(73)80-58;1-43(23-19-25-45(3)31-33-51-47(5)59(67)53(39-61(51,7)8)71-57(65)37-35-55(63)69-41-49-27-13-11-14-28-49)21-17-18-22-44(2)24-20-26-46(4)32-34-52-48(6)60(68)54(40-62(52,9)10)72-58(66)38-36-56(64)70-42-50-29-15-12-16-30-50;1-33(19-13-21-35(3)25-27-39-37(5)45(53)43(31-49(39,7)8)57-47(55)41-23-15-29-51-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(54)44(32-50(40,9)10)58-48(56)42-24-16-30-52-42;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;1-33(17-13-19-35(3)21-23-41-37(5)29-39(31-47(41,7)8)55-45(53)27-25-43(49)50)15-11-12-16-34(2)18-14-20-36(4)22-24-42-38(6)30-40(32-48(42,9)10)56-46(54)28-26-44(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;;;/h13-26,45-48,57-58,63-64,71-72H,27-34H2,1-12H3;17-26,31-34,49-50,53-54H,11-16,27-30,35-42H2,1-10H3;11-14,17-22,25-28,41-44,51-52H,15-16,23-24,29-32H2,1-10H3;12-23,25-26,30,41-43H,24,27-29,31-33H2,1-11H3,(H,51,52);11-24,39-40H,25-32H2,1-10H3,(H,49,50)(H,51,52);12-25,36,39H,26-31H2,1-11H3,(H,46,47);15-28,39-40H,29-30H2,1-14H3;2*1H;/q;;;;;;;;;+1/p-1/b14-13+,19-15+,20-16+,25-23+,26-24+,35-17+,36-18+,37-21+,38-22+;18-17+,23-19+,24-20+,33-31+,34-32+,43-21+,44-22+,45-25+,46-26+;12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+;13-12+,18-14+,19-15+,25-22+,26-23+,34-16+,35-17+,36-20+,37-21+;12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+;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+;;;.
What are the key properties of sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride?
sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride has a molecular weight of 5984.60 g/mol, XLogP of 76.05, 127 rotatable bonds, 9 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-(cyclohexylmethoxy)-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] 1-O-(cyclohexylmethyl) butanedioate;2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-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]-3-methyl-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;[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyrrolidine-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 158940132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).