2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

C40H79N2O7P — CID 70699055

IUPAC2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N2O7P/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/h26,28,30,32,37-39,43-44H,3-25,27,29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b28-26+,32-30+/t37-,38+,39?/m0/s1
InChIKeyXUBJJKRRMBUYPV-QOBOPKAESA-N
MW731.05 g/mol
LogP9.97
Rot. Bonds38

About 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate (PubChem CID 70699055) has the molecular formula C40H79N2O7P and a molecular weight of 731.05 g/mol. Its IUPAC name is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
PubChem CID70699055
Molecular FormulaC40H79N2O7P
Molecular Weight731.05 g/mol
Exact Mass730.56
IUPAC Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N2O7P/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/h26,28,30,32,37-39,43-44H,3-25,27,29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b28-26+,32-30+/t37-,38+,39?/m0/s1
InChIKeyXUBJJKRRMBUYPV-QOBOPKAESA-N
XLogP9.97
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 59.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
CID 70699050
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
CID 70699047
2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
CID 70699012
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
CID 70699034
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165300949
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(14Z,16Z)-3-hydroxydocosa-14,16-dienoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
CID 165181961
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165308410
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679248
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679113
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate (CID 70699055) is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate is CCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The InChIKey is XUBJJKRRMBUYPV-QOBOPKAESA-N. The full InChI is InChI=1S/C40H79N2O7P/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/h26,28,30,32,37-39,43-44H,3-25,27,29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b28-26+,32-30+/t37-,38+,39?/m0/s1.
What are the key properties of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate has a molecular weight of 731.05 g/mol, XLogP of 9.97, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate is sourced from PubChem (CID 70699055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).