tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate

C51H72Na4O28 — CID 25139860

IUPACtetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H76O28.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-70-42(60)22-25-49(67)77-37(33-75-47(65)23-26-50(68)78-35(29-71-43(61)18-14-38(52)53)30-72-44(62)19-15-39(54)55)34-76-48(66)24-27-51(69)79-36(31-73-45(63)20-16-40(56)57)32-74-46(64)21-17-41(58)59;;;;/h35-37H,2-34H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;4*+1/p-4
InChIKeyRBFMGTMXJWVKRR-UHFFFAOYSA-J
MW1225.07 g/mol
LogP-13.30
Rot. Bonds49

About tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate

tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate (PubChem CID 25139860) has the molecular formula C51H72Na4O28 and a molecular weight of 1225.07 g/mol. Its IUPAC name is tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate.

Molecular Properties

Compound Nametetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
PubChem CID25139860
Molecular FormulaC51H72Na4O28
Molecular Weight1225.07 g/mol
Exact Mass1224.38
IUPAC Nametetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H76O28.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-70-42(60)22-25-49(67)77-37(33-75-47(65)23-26-50(68)78-35(29-71-43(61)18-14-38(52)53)30-72-44(62)19-15-39(54)55)34-76-48(66)24-27-51(69)79-36(31-73-45(63)20-16-40(56)57)32-74-46(64)21-17-41(58)59;;;;/h35-37H,2-34H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;4*+1/p-4
InChIKeyRBFMGTMXJWVKRR-UHFFFAOYSA-J
XLogP-13.30
TPSA423.52 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds49
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.07
LogP ≤ 5-13.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate with MolForge

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Related Compounds

disodium;butanedioate;dihexyl butanedioate
CID 175362616
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
decanoate;2,3-di(octanoyloxy)propyl octanoate
CID 131739815
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate?
The IUPAC name of tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate (CID 25139860) is tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate.
What is the SMILES notation for tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate?
The canonical SMILES for tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)OC(COC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate?
The InChIKey is RBFMGTMXJWVKRR-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H76O28.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-70-42(60)22-25-49(67)77-37(33-75-47(65)23-26-50(68)78-35(29-71-43(61)18-14-38(52)53)30-72-44(62)19-15-39(54)55)34-76-48(66)24-27-51(69)79-36(31-73-45(63)20-16-40(56)57)32-74-46(64)21-17-41(58)59;;;;/h35-37H,2-34H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate?
tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate has a molecular weight of 1225.07 g/mol, XLogP of -13.30, 49 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate is sourced from PubChem (CID 25139860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).