2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium

C54H108N2O11P+ — CID 10056813

About 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10056813) has the molecular formula C54H108N2O11P+ and a molecular weight of 992.43 g/mol. Its IUPAC name is 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 10056813
• Molecular Formula: C54H108N2O11P+
• Molecular Weight: 992.43 g/mol
• Exact Mass: 991.77
• IUPAC Name: 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C54H107N2O11P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-41-50(58)55-47(48(57)40-37-34-31-28-25-23-24-27-30-33-36-39-46(2)3)44-64-54-53(61)52(60)51(59)49(67-54)45-66-68(62,63)65-43-42-56(4,5)6/h37,40,46-49,51-54,57,59-61H,7-36,38-39,41-45H2,1-6H3,(H-,55,58,62,63)/p+1/b40-37+/t47-,48+,49+,51-,52-,53+,54+/m0/s1
• InChIKey: HEHBUKNYJBJGPI-FAJLOUNKSA-O
• XLogP: 11.60
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.43
LogP ≤ 5	11.60
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-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10056813) is 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)/C=C/CCCCCCCCCCCC(C)C.

What is the InChIKey of 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HEHBUKNYJBJGPI-FAJLOUNKSA-O. The full InChI is InChI=1S/C54H107N2O11P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-41-50(58)55-47(48(57)40-37-34-31-28-25-23-24-27-30-33-36-39-46(2)3)44-64-54-53(61)52(60)51(59)49(67-54)45-66-68(62,63)65-43-42-56(4,5)6/h37,40,46-49,51-54,57,59-61H,7-36,38-39,41-45H2,1-6H3,(H-,55,58,62,63)/p+1/b40-37+/t47-,48+,49+,51-,52-,53+,54+/m0/s1.

What are the key properties of 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 992.43 g/mol, XLogP of 11.60, 47 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-17-methyl-2-(tetracosanoylamino)octadec-4-enoxy]oxan-2-yl]methoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10056813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).