sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate

C32H51NaO3 — CID 153310855

About sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate

sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate (PubChem CID 153310855) has the molecular formula C32H51NaO3 and a molecular weight of 506.75 g/mol. Its IUPAC name is sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate.

Molecular Properties

• Compound Name: sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
• PubChem CID: 153310855
• Molecular Formula: C32H51NaO3
• Molecular Weight: 506.75 g/mol
• Exact Mass: 506.37
• IUPAC Name: sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C32H52O3.Na/c1-2-3-25-28-31(33)29-26-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27-30-32(34)35;/h3-5,9,11,15,17,21,23,25-26,29,31,33H,2,6-8,10,12-14,16,18-20,22,24,27-28,30H2,1H3,(H,34,35);/q;+1/p-1/b5-4-,11-9-,17-15-,23-21-,25-3-,29-26+;/t31-;/m0./s1
• InChIKey: UJURPWDDKVOQKI-FMHTWMNZSA-M
• XLogP: 5.09
• TPSA: 60.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.75
LogP ≤ 5	5.09
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The IUPAC name of sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate (CID 153310855) is sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate.

What is the SMILES notation for sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The canonical SMILES for sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)[O-].[Na+].

What is the InChIKey of sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

The InChIKey is UJURPWDDKVOQKI-FMHTWMNZSA-M. The full InChI is InChI=1S/C32H52O3.Na/c1-2-3-25-28-31(33)29-26-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27-30-32(34)35;/h3-5,9,11,15,17,21,23,25-26,29,31,33H,2,6-8,10,12-14,16,18-20,22,24,27-28,30H2,1H3,(H,34,35);/q;+1/p-1/b5-4-,11-9-,17-15-,23-21-,25-3-,29-26+;/t31-;/m0./s1.

What are the key properties of sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate?

sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate has a molecular weight of 506.75 g/mol, XLogP of 5.09, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate is sourced from PubChem (CID 153310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).