2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate

C49H87N2O6P — CID 165322903

About 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate

2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate (PubChem CID 165322903) has the molecular formula C49H87N2O6P and a molecular weight of 831.22 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
• PubChem CID: 165322903
• Molecular Formula: C49H87N2O6P
• Molecular Weight: 831.22 g/mol
• Exact Mass: 830.63
• IUPAC Name: 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)51-47(46-57-58(54,55)56-45-44-50)48(52)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,29,31,35,37,47-48,52H,3-4,6,8-10,12,14-16,18,20-21,24,27-28,30,32-34,36,38-46,50H2,1-2H3,(H,51,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,26-25-,31-29-,37-35-
• InChIKey: XMVXATODGYBWEH-CAXYEOETSA-N
• XLogP: 13.39
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.22
LogP ≤ 5	13.39
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 [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate (CID 165322903) is 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate?

The InChIKey is XMVXATODGYBWEH-CAXYEOETSA-N. The full InChI is InChI=1S/C49H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)51-47(46-57-58(54,55)56-45-44-50)48(52)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,29,31,35,37,47-48,52H,3-4,6,8-10,12,14-16,18,20-21,24,27-28,30,32-34,36,38-46,50H2,1-2H3,(H,51,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,26-25-,31-29-,37-35-.

What are the key properties of 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate?

2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate has a molecular weight of 831.22 g/mol, XLogP of 13.39, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate is sourced from PubChem (CID 165322903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).