sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate

C56H103NaO16S — CID 24864118

About sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate

sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate (PubChem CID 24864118) has the molecular formula C56H103NaO16S and a molecular weight of 1087.48 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
• PubChem CID: 24864118
• Molecular Formula: C56H103NaO16S
• Molecular Weight: 1087.48 g/mol
• Exact Mass: 1086.69
• IUPAC Name: sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
• SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1OC(=O)CCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C56H104O16S.Na/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2;/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66);/q;+1/p-1/b44-38+;/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+;/m0./s1
• InChIKey: BRSKWHQMEUFEBK-MJLWDMCQSA-M
• XLogP: 7.18
• TPSA: 247.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.48
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate?

The IUPAC name of sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate (CID 24864118) is sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate.

What is the SMILES notation for sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate?

The canonical SMILES for sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate is CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1OC(=O)CCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate?

The InChIKey is BRSKWHQMEUFEBK-MJLWDMCQSA-M. The full InChI is InChI=1S/C56H104O16S.Na/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2;/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66);/q;+1/p-1/b44-38+;/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+;/m0./s1.

What are the key properties of sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate?

sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate has a molecular weight of 1087.48 g/mol, XLogP of 7.18, 43 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 24864118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).