[3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium

C29H46NO7+ — CID 156962844

About [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium (PubChem CID 156962844) has the molecular formula C29H46NO7+ and a molecular weight of 520.69 g/mol. Its IUPAC name is [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium
• PubChem CID: 156962844
• Molecular Formula: C29H46NO7+
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.33
• IUPAC Name: [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium
• SMILES: CC/C=C/CC1C(=O)CC(O)C1/C=C/C(O)C/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
• InChI: InChI=1S/C29H45NO7/c1-5-6-11-15-24-25(27(33)20-26(24)32)18-17-22(31)14-12-9-7-8-10-13-16-29(36)37-23(19-28(34)35)21-30(2,3)4/h6,8-12,17-18,22-25,27,31,33H,5,7,13-16,19-21H2,1-4H3/p+1/b10-8+,11-6+,12-9+,18-17+
• InChIKey: YPKGWXVJAWQRPF-MFNRHLQOSA-O
• XLogP: 3.59
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium (CID 156962844) is [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium is CC/C=C/CC1C(=O)CC(O)C1/C=C/C(O)C/C=C/C/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.

What is the InChIKey of [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium?

The InChIKey is YPKGWXVJAWQRPF-MFNRHLQOSA-O. The full InChI is InChI=1S/C29H45NO7/c1-5-6-11-15-24-25(27(33)20-26(24)32)18-17-22(31)14-12-9-7-8-10-13-16-29(36)37-23(19-28(34)35)21-30(2,3)4/h6,8-12,17-18,22-25,27,31,33H,5,7,13-16,19-21H2,1-4H3/p+1/b10-8+,11-6+,12-9+,18-17+.

What are the key properties of [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium has a molecular weight of 520.69 g/mol, XLogP of 3.59, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(4E,7E,11E)-10-hydroxy-12-[5-hydroxy-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]dodeca-4,7,11-trienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).