3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid

C40H66O19S — CID 174616246

IUPAC3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(=O)CC(C(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H66O19S/c1-3-5-7-9-11-13-15-17-19-21-23-56-34(46)28-39(51,26-31(41)42)37(49)58-33(45)25-30(60(53,54)55)36(48)59-38(50)40(52,27-32(43)44)29-35(47)57-24-22-20-18-16-14-12-10-8-6-4-2/h30,51-52H,3-29H2,1-2H3,(H,41,42)(H,43,44)(H,53,54,55)
InChIKeyVZDMPCMYFQRJKQ-UHFFFAOYSA-N
MW883.02 g/mol
LogP4.89
Rot. Bonds36

About 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid

3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid (PubChem CID 174616246) has the molecular formula C40H66O19S and a molecular weight of 883.02 g/mol. Its IUPAC name is 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
PubChem CID174616246
Molecular FormulaC40H66O19S
Molecular Weight883.02 g/mol
Exact Mass882.39
IUPAC Name3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(=O)CC(C(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C40H66O19S/c1-3-5-7-9-11-13-15-17-19-21-23-56-34(46)28-39(51,26-31(41)42)37(49)58-33(45)25-30(60(53,54)55)36(48)59-38(50)40(52,27-32(43)44)29-35(47)57-24-22-20-18-16-14-12-10-8-6-4-2/h30,51-52H,3-29H2,1-2H3,(H,41,42)(H,43,44)(H,53,54,55)
InChIKeyVZDMPCMYFQRJKQ-UHFFFAOYSA-N
XLogP4.89
TPSA308.77 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride
CID 174392603
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid
CID 170852821
[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
CID 174774210
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid (CID 174616246) is 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid is CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(=O)CC(C(=O)OC(=O)C(O)(CC(=O)O)CC(=O)OCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid?
The InChIKey is VZDMPCMYFQRJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O19S/c1-3-5-7-9-11-13-15-17-19-21-23-56-34(46)28-39(51,26-31(41)42)37(49)58-33(45)25-30(60(53,54)55)36(48)59-38(50)40(52,27-32(43)44)29-35(47)57-24-22-20-18-16-14-12-10-8-6-4-2/h30,51-52H,3-29H2,1-2H3,(H,41,42)(H,43,44)(H,53,54,55).
What are the key properties of 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid?
3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid has a molecular weight of 883.02 g/mol, XLogP of 4.89, 36 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 174616246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).