2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate

C40H77N2O6P — CID 165245881

About 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate (PubChem CID 165245881) has the molecular formula C40H77N2O6P and a molecular weight of 713.04 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate
• PubChem CID: 165245881
• Molecular Formula: C40H77N2O6P
• Molecular Weight: 713.04 g/mol
• Exact Mass: 712.55
• IUPAC Name: 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38-39,43H,3-4,6,8-10,12,14-16,19-37,41H2,1-2H3,(H,42,44)(H,45,46)/b7-5-,13-11-,18-17-
• InChIKey: KZEOEUGPLGDGJS-SVNQLWEDSA-N
• XLogP: 10.78
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.04
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate (CID 165245881) is 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate?

The InChIKey is KZEOEUGPLGDGJS-SVNQLWEDSA-N. The full InChI is InChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38-39,43H,3-4,6,8-10,12,14-16,19-37,41H2,1-2H3,(H,42,44)(H,45,46)/b7-5-,13-11-,18-17-.

What are the key properties of 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate?

2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate has a molecular weight of 713.04 g/mol, XLogP of 10.78, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate is sourced from PubChem (CID 165245881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).