[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate

C47H85NO3 — CID 142497069

About [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate (PubChem CID 142497069) has the molecular formula C47H85NO3 and a molecular weight of 712.20 g/mol. Its IUPAC name is [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate.

Molecular Properties

• Compound Name: [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
• PubChem CID: 142497069
• Molecular Formula: C47H85NO3
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.65
• IUPAC Name: [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CN1CCCC1
• InChI: InChI=1S/C47H85NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47(50,41-35-38-44-51-46(49)45-48-42-36-37-43-48)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,50H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: NZFIHOXBQXUGRP-MAZCIEHSSA-N
• XLogP: 13.93
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate?

The IUPAC name of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate (CID 142497069) is [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate.

What is the SMILES notation for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate?

The canonical SMILES for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CN1CCCC1.

What is the InChIKey of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate?

The InChIKey is NZFIHOXBQXUGRP-MAZCIEHSSA-N. The full InChI is InChI=1S/C47H85NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47(50,41-35-38-44-51-46(49)45-48-42-36-37-43-48)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,50H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate?

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate has a molecular weight of 712.20 g/mol, XLogP of 13.93, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 142497069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).