[(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H83N2O8P — CID 156998633

About [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998633) has the molecular formula C44H83N2O8P and a molecular weight of 799.13 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998633
• Molecular Formula: C44H83N2O8P
• Molecular Weight: 799.13 g/mol
• Exact Mass: 798.59
• IUPAC Name: [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C44H83N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-29-35-43(49)42(39-54-55(51,52)53-38-37-46(3,4)5)45-44(50)36-30-34-41(48)33-28-24-21-19-20-23-27-32-40(47)31-26-9-7-2/h20-21,23-24,27-28,32-33,40-43,47-49H,6-19,22,25-26,29-31,34-39H2,1-5H3,(H-,45,50,51,52)/b23-20-,24-21-,32-27+,33-28+/t40-,41-,42+,43-/m1/s1
• InChIKey: QYEVANHZUPWLPF-MOXCFQHUSA-N
• XLogP: 9.00
• TPSA: 148.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.13
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998633) is [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QYEVANHZUPWLPF-MOXCFQHUSA-N. The full InChI is InChI=1S/C44H83N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-29-35-43(49)42(39-54-55(51,52)53-38-37-46(3,4)5)45-44(50)36-30-34-41(48)33-28-24-21-19-20-23-27-32-40(47)31-26-9-7-2/h20-21,23-24,27-28,32-33,40-43,47-49H,6-19,22,25-26,29-31,34-39H2,1-5H3,(H-,45,50,51,52)/b23-20-,24-21-,32-27+,33-28+/t40-,41-,42+,43-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 799.13 g/mol, XLogP of 9.00, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).