2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate

C44H83N2O7P — CID 165300820

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165300820) has the molecular formula C44H83N2O7P and a molecular weight of 783.13 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165300820
• Molecular Formula: C44H83N2O7P
• Molecular Weight: 783.13 g/mol
• Exact Mass: 782.59
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C44H83N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)39-44(49)46-42(40-53-54(50,51)52-38-37-45)43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,23,25-26,28,34,36,41-43,47-48H,3-17,19,21-22,24,27,29-33,35,37-40,45H2,1-2H3,(H,46,49)(H,50,51)/b20-18+,25-23-,28-26+,36-34+
• InChIKey: UCQNJYDAWFUSPY-MSIGETLESA-N
• XLogP: 11.08
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.13
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate (CID 165300820) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is UCQNJYDAWFUSPY-MSIGETLESA-N. The full InChI is InChI=1S/C44H83N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)39-44(49)46-42(40-53-54(50,51)52-38-37-45)43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,23,25-26,28,34,36,41-43,47-48H,3-17,19,21-22,24,27,29-33,35,37-40,45H2,1-2H3,(H,46,49)(H,50,51)/b20-18+,25-23-,28-26+,36-34+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 783.13 g/mol, XLogP of 11.08, 40 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]henicosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165300820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).