2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C28H51NO8P+ — CID 163187731

About 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 163187731) has the molecular formula C28H51NO8P+ and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 163187731
• Molecular Formula: C28H51NO8P+
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.33
• IUPAC Name: 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: C=CCCCC[C@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C28H50NO8P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-37-38(32,33)36-22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/p+1/b11-10-/t25-,26+,27-/m0/s1
• InChIKey: DEHUAXGMZWQADO-BSQYKSRYSA-O
• XLogP: 4.64
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 163187731) is 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is C=CCCCC[C@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DEHUAXGMZWQADO-BSQYKSRYSA-O. The full InChI is InChI=1S/C28H50NO8P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-37-38(32,33)36-22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/p+1/b11-10-/t25-,26+,27-/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 560.69 g/mol, XLogP of 4.64, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 163187731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).