2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

C43H82N2O9P+ — CID 156998290

About 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998290) has the molecular formula C43H82N2O9P+ and a molecular weight of 802.11 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156998290
• Molecular Formula: C43H82N2O9P+
• Molecular Weight: 802.11 g/mol
• Exact Mass: 801.58
• IUPAC Name: 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C43H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-22-26-31-40(47)39(37-54-55(51,52)53-36-35-45(3,4)5)44-43(50)34-28-33-42(49)41(48)32-27-23-20-19-21-25-30-38(46)29-24-9-7-2/h19-21,23,25,27,30,32,38-42,46-49H,6-18,22,24,26,28-29,31,33-37H2,1-5H3,(H-,44,50,51,52)/p+1/b21-19-,23-20+,30-25+,32-27+/t38-,39-,40+,41-,42-/m0/s1
• InChIKey: MQRKUSOKWIPDEN-MDQMSJASSA-O
• XLogP: 8.21
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998290) is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MQRKUSOKWIPDEN-MDQMSJASSA-O. The full InChI is InChI=1S/C43H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-22-26-31-40(47)39(37-54-55(51,52)53-36-35-45(3,4)5)44-43(50)34-28-33-42(49)41(48)32-27-23-20-19-21-25-30-38(46)29-24-9-7-2/h19-21,23,25,27,30,32,38-42,46-49H,6-18,22,24,26,28-29,31,33-37H2,1-5H3,(H-,44,50,51,52)/p+1/b21-19-,23-20+,30-25+,32-27+/t38-,39-,40+,41-,42-/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 802.11 g/mol, XLogP of 8.21, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).