2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H86N2O11P+ — CID 102091815

About 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102091815) has the molecular formula C45H86N2O11P+ and a molecular weight of 862.16 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 102091815
• Molecular Formula: C45H86N2O11P+
• Molecular Weight: 862.16 g/mol
• Exact Mass: 861.60
• IUPAC Name: 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C/C=C/CC/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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H85N2O11P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(48)38(46-41(49)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-55-45-44(52)43(51)42(50)40(58-45)37-57-59(53,54)56-35-34-47(3,4)5/h18,20,22,24,30,32,38-40,42-45,48,50-52H,6-17,19,21,23,25-29,31,33-37H2,1-5H3,(H-,46,49,53,54)/p+1/b20-18+,24-22+,32-30+/t38-,39-,40+,42-,43-,44+,45+/m0/s1
• InChIKey: ZKCIIUGKXNNIEY-PQRSSCMQSA-O
• XLogP: 7.79
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.16
LogP ≤ 5	7.79
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': 'polyene', '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-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102091815) is 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C/C=C/CC/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)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZKCIIUGKXNNIEY-PQRSSCMQSA-O. The full InChI is InChI=1S/C45H85N2O11P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(48)38(46-41(49)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)36-55-45-44(52)43(51)42(50)40(58-45)37-57-59(53,54)56-35-34-47(3,4)5/h18,20,22,24,30,32,38-40,42-45,48,50-52H,6-17,19,21,23,25-29,31,33-37H2,1-5H3,(H-,46,49,53,54)/p+1/b20-18+,24-22+,32-30+/t38-,39-,40+,42-,43-,44+,45+/m0/s1.

What are the key properties of 2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 862.16 g/mol, XLogP of 7.79, 37 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-[(2S,3S,4E,8E,10E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8,10-trienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102091815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).