trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate

C28H43Na3O14 — CID 66637407

IUPACtrisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H38O7.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h17,21,23,25-26H,2-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3/t17-,21+;;;;/m0..../s1
InChIKeySUXCTMOFEKUICL-GVHKUCRYSA-K
MW672.61 g/mol
LogP-9.62
Rot. Bonds22

About trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate

trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 66637407) has the molecular formula C28H43Na3O14 and a molecular weight of 672.61 g/mol. Its IUPAC name is trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID66637407
Molecular FormulaC28H43Na3O14
Molecular Weight672.61 g/mol
Exact Mass672.23
IUPAC Nametrisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H38O7.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h17,21,23,25-26H,2-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3/t17-,21+;;;;/m0..../s1
InChIKeySUXCTMOFEKUICL-GVHKUCRYSA-K
XLogP-9.62
TPSA253.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 5-9.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate (CID 66637407) is trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is SUXCTMOFEKUICL-GVHKUCRYSA-K. The full InChI is InChI=1S/C22H38O7.C6H8O7.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h17,21,23,25-26H,2-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+1/p-3/t17-,21+;;;;/m0..../s1.
What are the key properties of trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate?
trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 672.61 g/mol, XLogP of -9.62, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 66637407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).