2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate

C29H57N2O7P — CID 165277556

IUPAC2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate
SMILESCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCC
InChIInChI=1S/C29H57N2O7P/c1-3-5-7-9-11-12-13-15-17-19-21-28(33)27(25-38-39(35,36)37-23-22-30)31-29(34)24-26(32)20-18-16-14-10-8-6-4-2/h12-13,19,21,26-28,32-33H,3-11,14-18,20,22-25,30H2,1-2H3,(H,31,34)(H,35,36)/b13-12+,21-19+
InChIKeyPVJDIWBDTLBSQS-NQCCGESRSA-N
MW576.76 g/mol
LogP5.68
Rot. Bonds27

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165277556) has the molecular formula C29H57N2O7P and a molecular weight of 576.76 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate
PubChem CID165277556
Molecular FormulaC29H57N2O7P
Molecular Weight576.76 g/mol
Exact Mass576.39
IUPAC Name2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate
SMILESCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCC
InChIInChI=1S/C29H57N2O7P/c1-3-5-7-9-11-12-13-15-17-19-21-28(33)27(25-38-39(35,36)37-23-22-30)31-29(34)24-26(32)20-18-16-14-10-8-6-4-2/h12-13,19,21,26-28,32-33H,3-11,14-18,20,22-25,30H2,1-2H3,(H,31,34)(H,35,36)/b13-12+,21-19+
InChIKeyPVJDIWBDTLBSQS-NQCCGESRSA-N
XLogP5.68
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.68
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 [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate
CID 165333857
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate
CID 165228913
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosa-4,8,12-trienyl] hydrogen phosphate
CID 165203550
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165224942
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165279660
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165295138
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165331302
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165314309
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165218230
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165213403
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165274333
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165217998

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate (CID 165277556) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate is CCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate?
The InChIKey is PVJDIWBDTLBSQS-NQCCGESRSA-N. The full InChI is InChI=1S/C29H57N2O7P/c1-3-5-7-9-11-12-13-15-17-19-21-28(33)27(25-38-39(35,36)37-23-22-30)31-29(34)24-26(32)20-18-16-14-10-8-6-4-2/h12-13,19,21,26-28,32-33H,3-11,14-18,20,22-25,30H2,1-2H3,(H,31,34)(H,35,36)/b13-12+,21-19+.
What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 576.76 g/mol, XLogP of 5.68, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).