undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate

C248H333N6Na11O67 — CID 161404455

IUPACundecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate
SMILESCCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C68H96N2O18.C44H56O13.11Na/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84;2*1-17-21-31-69-54(73)50(44(57(76)77)35-65(9,10)49-39(6)60(82)88-62(49)84)66(11,12)34-43-51(56(75)70(55(43)74)32-22-18-2)67(13,14)36-45(58(78)79)52(61(83)86-20-4)68(15,16)37-46(59(80)81)53(64(7,8)19-3)63(85)87-42-29-27-41(28-30-42)48(72)33-47(71)40-25-23-38(5)24-26-40;1-11-42(5,6)35(41(54)56-28-19-17-27(18-20-28)32(46)21-31(45)26-15-13-24(3)14-16-26)30(37(49)50)23-44(9,10)34(39(52)55-12-2)29(36(47)48)22-43(7,8)33-25(4)38(51)57-40(33)53;;;;;;;;;;;/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);2*23-30,39,43-46,49-53H,17-22,31-37H2,1-16H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);13-20,25,29-30,33-35H,11-12,21-23H2,1-10H3,(H,47,48)(H,49,50);;;;;;;;;;;/q;;;;11*+1/p-11
InChIKeyVUQREYZHARWNOI-UHFFFAOYSA-C
MW4723.26 g/mol
LogP-8.89
Rot. Bonds123

About undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate

undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate (PubChem CID 161404455) has the molecular formula C248H333N6Na11O67 and a molecular weight of 4723.26 g/mol. Its IUPAC name is undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate.

Molecular Properties

Compound Nameundecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate
PubChem CID161404455
Molecular FormulaC248H333N6Na11O67
Molecular Weight4723.26 g/mol
Exact Mass4720.17
IUPAC Nameundecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate
SMILESCCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C68H96N2O18.C44H56O13.11Na/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84;2*1-17-21-31-69-54(73)50(44(57(76)77)35-65(9,10)49-39(6)60(82)88-62(49)84)66(11,12)34-43-51(56(75)70(55(43)74)32-22-18-2)67(13,14)36-45(58(78)79)52(61(83)86-20-4)68(15,16)37-46(59(80)81)53(64(7,8)19-3)63(85)87-42-29-27-41(28-30-42)48(72)33-47(71)40-25-23-38(5)24-26-40;1-11-42(5,6)35(41(54)56-28-19-17-27(18-20-28)32(46)21-31(45)26-15-13-24(3)14-16-26)30(37(49)50)23-44(9,10)34(39(52)55-12-2)29(36(47)48)22-43(7,8)33-25(4)38(51)57-40(33)53;;;;;;;;;;;/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);2*23-30,39,43-46,49-53H,17-22,31-37H2,1-16H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);13-20,25,29-30,33-35H,11-12,21-23H2,1-10H3,(H,47,48)(H,49,50);;;;;;;;;;;/q;;;;11*+1/p-11
InChIKeyVUQREYZHARWNOI-UHFFFAOYSA-C
XLogP-8.89
TPSA1161.31 Ų
H-Bond Donors3
H-Bond Acceptors67
Rotatable Bonds123
Heavy Atoms332
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004723.26
LogP ≤ 5-8.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1067

Analyze undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate with MolForge

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Related Compounds

3-O-[4-[4-[4-[6-[3-tert-butyl-4-[2-[4-[3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butyl]-1-nonyl-2,5-dioxopyrrolidin-3-yl]-1-(2-oxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-1-yl]hexoxy]phenyl]phenoxy]carbonylphenyl] 1-O-[4-[4-(4-propoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
CID 89024827
2-[1-[4-[20-Carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632654
2-[1-[1-Butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632655
2-[1-[4-[20-Carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632656
2-[1-[4-[20-Carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 129061438
2-[1-[4-[20-Carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 129061439
Tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxopyrrolidin-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
CID 157088976
2-[2-[1-Butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
CID 157131785
2-[2-[1-Butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
CID 157131786
2-[2-[1-Butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
CID 157219724
2-[2-[4-[4-Carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
CID 157255985
2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
CID 157379709

Frequently Asked Questions

What is the IUPAC name of undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate?
The IUPAC name of undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate (CID 161404455) is undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate.
What is the SMILES notation for undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate?
The canonical SMILES for undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate is CCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCCCNC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC(C(=O)[O-])C(C(=O)OCC)C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.CCOC(=O)C(C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)[O-])C(C)(C)CC(C(=O)[O-])C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate?
The InChIKey is VUQREYZHARWNOI-UHFFFAOYSA-C. The full InChI is InChI=1S/3C68H96N2O18.C44H56O13.11Na/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84;2*1-17-21-31-69-54(73)50(44(57(76)77)35-65(9,10)49-39(6)60(82)88-62(49)84)66(11,12)34-43-51(56(75)70(55(43)74)32-22-18-2)67(13,14)36-45(58(78)79)52(61(83)86-20-4)68(15,16)37-46(59(80)81)53(64(7,8)19-3)63(85)87-42-29-27-41(28-30-42)48(72)33-47(71)40-25-23-38(5)24-26-40;1-11-42(5,6)35(41(54)56-28-19-17-27(18-20-28)32(46)21-31(45)26-15-13-24(3)14-16-26)30(37(49)50)23-44(9,10)34(39(52)55-12-2)29(36(47)48)22-43(7,8)33-25(4)38(51)57-40(33)53;;;;;;;;;;;/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);2*23-30,39,43-46,49-53H,17-22,31-37H2,1-16H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81);13-20,25,29-30,33-35H,11-12,21-23H2,1-10H3,(H,47,48)(H,49,50);;;;;;;;;;;/q;;;;11*+1/p-11.
What are the key properties of undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate?
undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate has a molecular weight of 4723.26 g/mol, XLogP of -8.89, 123 rotatable bonds, 3 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for undecasodium;bis(2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate);2-[2-[4-[4-carboxylato-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioate;6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioate is sourced from PubChem (CID 161404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).