2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C43H78N2O7P+ — CID 156998466

About 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998466) has the molecular formula C43H78N2O7P+ and a molecular weight of 766.08 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156998466
• Molecular Formula: C43H78N2O7P+
• Molecular Weight: 766.08 g/mol
• Exact Mass: 765.55
• IUPAC Name: 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C43H77N2O7P/c1-6-7-8-9-10-11-12-16-20-23-26-29-32-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-33-30-27-24-21-18-15-13-14-17-19-22-25-28-31-34-40(2)46/h8-9,14-15,17-18,22,24-25,27,32,35,40-42,46-47H,6-7,10-13,16,19-21,23,26,28-31,33-34,36-39H2,1-5H3,(H-,44,48,49,50)/p+1/b9-8-,17-14-,18-15-,25-22-,27-24-,35-32+/t40-,41-,42+/m0/s1
• InChIKey: BVAMWNBKGGFCGP-DWBCOXRTSA-O
• XLogP: 9.82
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.08
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998466) is 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BVAMWNBKGGFCGP-DWBCOXRTSA-O. The full InChI is InChI=1S/C43H77N2O7P/c1-6-7-8-9-10-11-12-16-20-23-26-29-32-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-33-30-27-24-21-18-15-13-14-17-19-22-25-28-31-34-40(2)46/h8-9,14-15,17-18,22,24-25,27,32,35,40-42,46-47H,6-7,10-13,16,19-21,23,26,28-31,33-34,36-39H2,1-5H3,(H-,44,48,49,50)/p+1/b9-8-,17-14-,18-15-,25-22-,27-24-,35-32+/t40-,41-,42+/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 766.08 g/mol, XLogP of 9.82, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).