3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium

C30H48NO5+ — CID 145103859

About 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium

3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium (PubChem CID 145103859) has the molecular formula C30H48NO5+ and a molecular weight of 502.72 g/mol. Its IUPAC name is 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium.

Molecular Properties

• Compound Name: 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium
• PubChem CID: 145103859
• Molecular Formula: C30H48NO5+
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.35
• IUPAC Name: 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](C)C(=O)NCCC(=O)[OH2+]
• InChI: InChI=1S/C30H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(34)36-25-30(3,4)26(2)29(35)31-24-23-27(32)33/h6-7,9-10,12-13,15-16,18-19,26H,5,8,11,14,17,20-25H2,1-4H3,(H,31,35)(H,32,33)/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m0/s1
• InChIKey: CWUCGBPHBUVGOH-MRIAZUNISA-O
• XLogP: 5.87
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	5.87
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium?

The IUPAC name of 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium (CID 145103859) is 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium.

What is the SMILES notation for 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium?

The canonical SMILES for 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](C)C(=O)NCCC(=O)[OH2+].

What is the InChIKey of 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium?

The InChIKey is CWUCGBPHBUVGOH-MRIAZUNISA-O. The full InChI is InChI=1S/C30H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(34)36-25-30(3,4)26(2)29(35)31-24-23-27(32)33/h6-7,9-10,12-13,15-16,18-19,26H,5,8,11,14,17,20-25H2,1-4H3,(H,31,35)(H,32,33)/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m0/s1.

What are the key properties of 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium?

3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium has a molecular weight of 502.72 g/mol, XLogP of 5.87, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium is sourced from PubChem (CID 145103859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).