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

C34H53NaO3 — CID 153310859

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

sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate (PubChem CID 153310859) has the molecular formula C34H53NaO3 and a molecular weight of 532.79 g/mol. Its IUPAC name is sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate.

Molecular Properties

• Compound Name: sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate
• PubChem CID: 153310859
• Molecular Formula: C34H53NaO3
• Molecular Weight: 532.79 g/mol
• Exact Mass: 532.39
• IUPAC Name: sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C#CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C34H54O3.Na/c1-2-3-27-30-33(35)31-28-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-29-32-34(36)37;/h3,5,7,11,13,17,19,27-28,31,33,35H,2,4,6,8-10,12,14-16,18,20-22,24,26,29-30,32H2,1H3,(H,36,37);/q;+1/p-1/b7-5-,13-11-,19-17-,27-3-,31-28+;/t33-;/m0./s1
• InChIKey: VFLBEEFMBYWZBD-IBEWNZMZSA-M
• XLogP: 5.32
• TPSA: 60.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate (CID 153310859) is sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate.

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

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

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

The InChIKey is VFLBEEFMBYWZBD-IBEWNZMZSA-M. The full InChI is InChI=1S/C34H54O3.Na/c1-2-3-27-30-33(35)31-28-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-29-32-34(36)37;/h3,5,7,11,13,17,19,27-28,31,33,35H,2,4,6,8-10,12,14-16,18,20-22,24,26,29-30,32H2,1H3,(H,36,37);/q;+1/p-1/b7-5-,13-11-,19-17-,27-3-,31-28+;/t33-;/m0./s1.

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

sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate has a molecular weight of 532.79 g/mol, XLogP of 5.32, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (16Z,19Z,22Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,27,31-pentaen-25-ynoate is sourced from PubChem (CID 153310859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).