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

C50H100N2O11P+ — CID 10396063

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

2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10396063) has the molecular formula C50H100N2O11P+ and a molecular weight of 936.33 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 10396063
• Molecular Formula: C50H100N2O11P+
• Molecular Weight: 936.33 g/mol
• Exact Mass: 935.71
• IUPAC Name: 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H99N2O11P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(54)51-43(44(53)37-35-33-31-29-27-19-17-15-13-11-9-7-2)41-60-50-49(57)48(56)47(55)45(63-50)42-62-64(58,59)61-40-39-52(3,4)5/h35,37,43-45,47-50,53,55-57H,6-34,36,38-42H2,1-5H3,(H-,51,54,58,59)/p+1/b37-35+/t43-,44+,45+,47-,48-,49+,50+/m0/s1
• InChIKey: AMONHXVDEKKDFZ-ACRIHIRESA-O
• XLogP: 10.19
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.33
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10396063) is 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is AMONHXVDEKKDFZ-ACRIHIRESA-O. The full InChI is InChI=1S/C50H99N2O11P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(54)51-43(44(53)37-35-33-31-29-27-19-17-15-13-11-9-7-2)41-60-50-49(57)48(56)47(55)45(63-50)42-62-64(58,59)61-40-39-52(3,4)5/h35,37,43-45,47-50,53,55-57H,6-34,36,38-42H2,1-5H3,(H-,51,54,58,59)/p+1/b37-35+/t43-,44+,45+,47-,48-,49+,50+/m0/s1.

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

2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 936.33 g/mol, XLogP of 10.19, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyheptadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10396063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).