sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate

C23H43NaO11S — CID 87455318

About sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate

sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate (PubChem CID 87455318) has the molecular formula C23H43NaO11S and a molecular weight of 550.64 g/mol. Its IUPAC name is sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
• PubChem CID: 87455318
• Molecular Formula: C23H43NaO11S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.24
• IUPAC Name: sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
• SMILES: CCCCCCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C23H44O11S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(25)32-14-17(24)15-33-23-22(28)21(27)20(26)18(34-23)16-35(29,30)31;/h17-18,20-24,26-28H,2-16H2,1H3,(H,29,30,31);/q;+1/p-1/t17?,18-,20-,21+,22-,23+;/m1./s1
• InChIKey: MFDIWNJKBKBITQ-WWDGPCPHSA-M
• XLogP: -2.04
• TPSA: 182.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate?

The IUPAC name of sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate (CID 87455318) is sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate.

What is the SMILES notation for sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate?

The canonical SMILES for sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate is CCCCCCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate?

The InChIKey is MFDIWNJKBKBITQ-WWDGPCPHSA-M. The full InChI is InChI=1S/C23H44O11S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(25)32-14-17(24)15-33-23-22(28)21(27)20(26)18(34-23)16-35(29,30)31;/h17-18,20-24,26-28H,2-16H2,1H3,(H,29,30,31);/q;+1/p-1/t17?,18-,20-,21+,22-,23+;/m1./s1.

What are the key properties of sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate?

sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate has a molecular weight of 550.64 g/mol, XLogP of -2.04, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate is sourced from PubChem (CID 87455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).