Question 1

What is the IUPAC name of sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride?

Accepted Answer

The IUPAC name of sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride (CID 158941668) is sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride.

Question 2

What is the SMILES notation for sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride?

Accepted Answer

The canonical SMILES for sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride 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.CC(=O)CCC(=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/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)C3CCC[NH2+]3)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)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(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-].[Na+].

Question 3

What is the InChIKey of sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride?

Accepted Answer

The InChIKey is MTJLYZZTCMPURI-DEDCYMEHSA-M. The full InChI is InChI=1S/C62H76O18.C62H84O10.C51H67NO6.2C49H66O7.C45H62O4.C44H62O9P2.ClH.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;1-34(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;2*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;;/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;11-12,15-16,18-23,27-30,40,43-45,52H,13-14,17,24-26,31-33H2,1-10H3;12-23,25-26,41-42H,24,27-33H2,1-11H3,(H,51,52);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;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+,20-15+,21-16+,29-27+,30-28+,34-18+,35-19+,36-22+,37-23+;2*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+;;.

Question 4

What are the key properties of sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride?

Accepted Answer

sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride has a molecular weight of 5945.18 g/mol, XLogP of 73.12, 127 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride is sourced from PubChem (CID 158941668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride
PubChem CID	158941668
Molecular Formula	C362H483ClNNaO61P2
Molecular Weight	5945.18 g/mol
Exact Mass	5940.38
IUPAC Name	sodium;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;[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] pyrrolidin-1-ium-2-carboxylate;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)cyclohexen-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;chloride
SMILES	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.CC(=O)CCC(=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/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)C3CCC[NH2+]3)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)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(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-].[Na+]
InChI	InChI=1S/C62H76O18.C62H84O10.C51H67NO6.2C49H66O7.C45H62O4.C44H62O9P2.ClH.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;1-34(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;21-34(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;;/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;11-12,15-16,18-23,27-30,40,43-45,52H,13-14,17,24-26,31-33H2,1-10H3;12-23,25-26,41-42H,24,27-33H2,1-11H3,(H,51,52);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;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+,20-15+,21-16+,29-27+,30-28+,34-18+,35-19+,36-22+,37-23+;213-12+,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+;;
InChIKey	MTJLYZZTCMPURI-DEDCYMEHSA-M
XLogP	73.12
TPSA	910.35 Å²
H-Bond Donors	7
H-Bond Acceptors	58
Rotatable Bonds	127
Heavy Atoms	428
Complexity	—

Rule	Value
MW ≤ 500	5945.18
LogP ≤ 5	73.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	58

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions