2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate

C40H81N2O7P — CID 70699047

IUPAC2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-12-10-8-6-4-2/h30,32,37-39,43-44H,3-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b32-30+/t37-,38+,39?/m0/s1
InChIKeyYCYWKFPIZDBKCG-RXLKFOMTSA-N
MW733.07 g/mol
LogP10.19
Rot. Bonds39

About 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate (PubChem CID 70699047) has the molecular formula C40H81N2O7P and a molecular weight of 733.07 g/mol. Its IUPAC name is 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
PubChem CID70699047
Molecular FormulaC40H81N2O7P
Molecular Weight733.07 g/mol
Exact Mass732.58
IUPAC Name2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-12-10-8-6-4-2/h30,32,37-39,43-44H,3-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b32-30+/t37-,38+,39?/m0/s1
InChIKeyYCYWKFPIZDBKCG-RXLKFOMTSA-N
XLogP10.19
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.07
LogP ≤ 510.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
CID 70699050
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
CID 70699055
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
CID 165182755
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
CID 70699006
2-aminoethyl [(E)-2-(docosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165327909
2-aminoethyl [(E)-2-(dodecanoylamino)-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165250820
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate (CID 70699047) is 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate is CCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate?
The InChIKey is YCYWKFPIZDBKCG-RXLKFOMTSA-N. The full InChI is InChI=1S/C40H81N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-12-10-8-6-4-2/h30,32,37-39,43-44H,3-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b32-30+/t37-,38+,39?/m0/s1.
What are the key properties of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate has a molecular weight of 733.07 g/mol, XLogP of 10.19, 39 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 70699047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).