sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate

C34H53NaO4 — CID 153310863

About sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate

sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate (PubChem CID 153310863) has the molecular formula C34H53NaO4 and a molecular weight of 548.78 g/mol. Its IUPAC name is sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate.

Molecular Properties

• Compound Name: sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
• PubChem CID: 153310863
• Molecular Formula: C34H53NaO4
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.38
• IUPAC Name: sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate
• SMILES: CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C34H54O4.Na/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38;/h3,12,14,18,20-23,25,30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38);/q;+1/p-1/b14-12-,21-20+,22-3-,23-18-,30-25+;/t32-,33+;/m0./s1
• InChIKey: XGMJVGFMSMYXPJ-BCDNCZLESA-M
• XLogP: 4.29
• TPSA: 80.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate?

The IUPAC name of sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate (CID 153310863) is sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate.

What is the SMILES notation for sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate?

The canonical SMILES for sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate is CC/C=C\C[C@H](O)C#C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)[O-].[Na+].

What is the InChIKey of sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate?

The InChIKey is XGMJVGFMSMYXPJ-BCDNCZLESA-M. The full InChI is InChI=1S/C34H54O4.Na/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38;/h3,12,14,18,20-23,25,30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38);/q;+1/p-1/b14-12-,21-20+,22-3-,23-18-,30-25+;/t32-,33+;/m0./s1.

What are the key properties of sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate?

sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate has a molecular weight of 548.78 g/mol, XLogP of 4.29, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (16Z,19Z,22R,23E,25E,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,31-pentaen-27-ynoate is sourced from PubChem (CID 153310863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).