2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H110N2O16P+ — CID 10701382

About 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10701382) has the molecular formula C56H110N2O16P+ and a molecular weight of 1098.47 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 10701382
• Molecular Formula: C56H110N2O16P+
• Molecular Weight: 1098.47 g/mol
• Exact Mass: 1097.76
• IUPAC Name: 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
• InChI: InChI=1S/C56H109N2O16P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-48(60)57-44(45(59)36-33-30-27-24-22-23-26-29-32-35-43(2)3)40-69-55-53(65)51(63)49(61)46(73-55)41-70-56-54(66)52(64)50(62)47(74-56)42-72-75(67,68)71-39-38-58(4,5)6/h33,36,43-47,49-56,59,61-66H,7-32,34-35,37-42H2,1-6H3,(H-,57,60,67,68)/p+1/b36-33+/t44-,45+,46+,47+,49-,50-,51-,52-,53+,54+,55+,56+/m0/s1
• InChIKey: SDJHHNKYFODYNM-JHXWGWKGSA-O
• XLogP: 7.87
• TPSA: 263.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.47
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10701382) is 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C.

What is the InChIKey of 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SDJHHNKYFODYNM-JHXWGWKGSA-O. The full InChI is InChI=1S/C56H109N2O16P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-48(60)57-44(45(59)36-33-30-27-24-22-23-26-29-32-35-43(2)3)40-69-55-53(65)51(63)49(61)46(73-55)41-70-56-54(66)52(64)50(62)47(74-56)42-72-75(67,68)71-39-38-58(4,5)6/h33,36,43-47,49-56,59,61-66H,7-32,34-35,37-42H2,1-6H3,(H-,57,60,67,68)/p+1/b36-33+/t44-,45+,46+,47+,49-,50-,51-,52-,53+,54+,55+,56+/m0/s1.

What are the key properties of 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1098.47 g/mol, XLogP of 7.87, 46 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10701382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).