[1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)

C172H267N12O53S5+ — CID 158785812

About [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)

[1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate) (PubChem CID 158785812) has the molecular formula C172H267N12O53S5+ and a molecular weight of 3511.39 g/mol. Its IUPAC name is [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)
• PubChem CID: 158785812
• Molecular Formula: C172H267N12O53S5+
• Molecular Weight: 3511.39 g/mol
• Exact Mass: 3508.72
• IUPAC Name: [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)
• SMILES: C.CC(C)CC([NH3+])C(=O)OC1COC2C(OC(=O)C([NH3+])CC(C)C)COC12.CC(C)CC([NH3+])C(=O)OCCCCCCOC(=O)C([NH3+])CC(C)C.CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NC(CC(C)C)C(=O)OC1COC2C(OC(=O)C(CC(=O)CCCCCCCCC(C)=O)CC(C)C)COC12)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[NH3+]CCCCC([NH3+])C(=O)OCc1ccccc1
• InChI: InChI=1S/C69H110N4O18.C18H24N2O8.C18H32N2O6.C18H36N2O4.C13H20N2O2.5C7H8O3S.CH4/c1-11-51(35-45(2)3)65(80)85-33-25-16-17-26-34-86-68(83)55(37-47(6)7)72-60(77)40-59(76)70-32-24-23-31-54(67(82)89-42-50-28-20-18-21-29-50)71-61(78)41-62(79)73-56(38-48(8)9)69(84)91-58-44-88-63-57(43-87-64(58)63)90-66(81)52(36-46(4)5)39-53(75)30-22-15-13-12-14-19-27-49(10)74;21-13-9-10-14(22)19(13)27-17(25)7-5-3-1-2-4-6-8-18(26)28-20-15(23)11-12-16(20)24;1-9(2)5-11(19)17(21)25-13-7-23-16-14(8-24-15(13)16)26-18(22)12(20)6-10(3)4;1-13(2)11-15(19)17(21)23-9-7-5-6-8-10-24-18(22)16(20)12-14(3)4;14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;5*1-6-2-4-7(5-3-6)11(8,9)10;/h18,20-21,28-29,45-48,51-52,54-58,63-64H,11-17,19,22-27,30-44H2,1-10H3,(H,70,76)(H,71,78)(H,72,77)(H,73,79);1-12H2;9-16H,5-8,19-20H2,1-4H3;13-16H,5-12,19-20H2,1-4H3;1-3,6-7,12H,4-5,8-10,14-15H2;5*2-5H,1H3,(H,8,9,10);1H4/p+1
• InChIKey: FWMODJPNLJCAEI-UHFFFAOYSA-O
• XLogP: 15.09
• TPSA: 1029.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 53
• Rotatable Bonds: 92
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3511.39
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)?

The IUPAC name of [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate) (CID 158785812) is [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate).

What is the SMILES notation for [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)?

The canonical SMILES for [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate) is C.CC(C)CC([NH3+])C(=O)OC1COC2C(OC(=O)C([NH3+])CC(C)C)COC12.CC(C)CC([NH3+])C(=O)OCCCCCCOC(=O)C([NH3+])CC(C)C.CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NC(CC(C)C)C(=O)OC1COC2C(OC(=O)C(CC(=O)CCCCCCCCC(C)=O)CC(C)C)COC12)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.[NH3+]CCCCC([NH3+])C(=O)OCc1ccccc1.

What is the InChIKey of [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)?

The InChIKey is FWMODJPNLJCAEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H110N4O18.C18H24N2O8.C18H32N2O6.C18H36N2O4.C13H20N2O2.5C7H8O3S.CH4/c1-11-51(35-45(2)3)65(80)85-33-25-16-17-26-34-86-68(83)55(37-47(6)7)72-60(77)40-59(76)70-32-24-23-31-54(67(82)89-42-50-28-20-18-21-29-50)71-61(78)41-62(79)73-56(38-48(8)9)69(84)91-58-44-88-63-57(43-87-64(58)63)90-66(81)52(36-46(4)5)39-53(75)30-22-15-13-12-14-19-27-49(10)74;21-13-9-10-14(22)19(13)27-17(25)7-5-3-1-2-4-6-8-18(26)28-20-15(23)11-12-16(20)24;1-9(2)5-11(19)17(21)25-13-7-23-16-14(8-24-15(13)16)26-18(22)12(20)6-10(3)4;1-13(2)11-15(19)17(21)23-9-7-5-6-8-10-24-18(22)16(20)12-14(3)4;14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;5*1-6-2-4-7(5-3-6)11(8,9)10;/h18,20-21,28-29,45-48,51-52,54-58,63-64H,11-17,19,22-27,30-44H2,1-10H3,(H,70,76)(H,71,78)(H,72,77)(H,73,79);1-12H2;9-16H,5-8,19-20H2,1-4H3;13-16H,5-12,19-20H2,1-4H3;1-3,6-7,12H,4-5,8-10,14-15H2;5*2-5H,1H3,(H,8,9,10);1H4/p+1.

What are the key properties of [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate)?

[1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate) has a molecular weight of 3511.39 g/mol, XLogP of 15.09, 92 rotatable bonds, 10 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-(2-azaniumyl-4-methylpentanoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-methyl-1-oxopentan-2-yl]azanium;[1-[6-(2-azaniumyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]azanium;(6-azaniumyl-1-oxo-1-phenylmethoxyhexan-2-yl)azanium;bis(2,5-dioxopyrrolidin-1-yl) decanedioate;[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropyl)-4,13-dioxotetradecanoate;methane;pentakis(4-methylbenzenesulfonate) is sourced from PubChem (CID 158785812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).