tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate

C28H44Na4O15 — CID 66637408

About tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate

tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 66637408) has the molecular formula C28H44Na4O15 and a molecular weight of 712.61 g/mol. Its IUPAC name is tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 66637408
• Molecular Formula: C28H44Na4O15
• Molecular Weight: 712.61 g/mol
• Exact Mass: 712.23
• IUPAC Name: tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: CCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H32O2.C6H8O7.C6H8O6.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-2(8)5-3(9)4(10)6(11)12-5;;;;/h2-15H2,1H3,(H,17,18);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5,7-10H,1H2;;;;/q;;;4*+1/p-4/t;;2-,5+;;;;/m..0..../s1
• InChIKey: QUQZXBMOIIZBAF-DBGFBJNISA-J
• XLogP: -14.43
• TPSA: 287.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.61
LogP ≤ 5	-14.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate (CID 66637408) is tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is QUQZXBMOIIZBAF-DBGFBJNISA-J. The full InChI is InChI=1S/C16H32O2.C6H8O7.C6H8O6.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-2(8)5-3(9)4(10)6(11)12-5;;;;/h2-15H2,1H3,(H,17,18);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5,7-10H,1H2;;;;/q;;;4*+1/p-4/t;;2-,5+;;;;/m..0..../s1.

What are the key properties of tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?

tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 712.61 g/mol, XLogP of -14.43, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 66637408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).