[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H83N2O9P — CID 156998601

About [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998601) has the molecular formula C44H83N2O9P and a molecular weight of 815.13 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998601
• Molecular Formula: C44H83N2O9P
• Molecular Weight: 815.13 g/mol
• Exact Mass: 814.58
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 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@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C44H83N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-27-32-41(48)40(38-55-56(52,53)54-37-36-46(3,4)5)45-44(51)35-29-34-43(50)42(49)33-28-24-21-20-22-26-31-39(47)30-25-9-7-2/h20-22,24,26,28,31,33,39-43,47-50H,6-19,23,25,27,29-30,32,34-38H2,1-5H3,(H-,45,51,52,53)/b22-20-,24-21+,31-26+,33-28+/t39-,40-,41+,42-,43-/m0/s1
• InChIKey: PVCLAWYGCKYJRM-IDARZXHYSA-N
• XLogP: 7.97
• TPSA: 168.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.13
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998601) is [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 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@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PVCLAWYGCKYJRM-IDARZXHYSA-N. The full InChI is InChI=1S/C44H83N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-27-32-41(48)40(38-55-56(52,53)54-37-36-46(3,4)5)45-44(51)35-29-34-43(50)42(49)33-28-24-21-20-22-26-31-39(47)30-25-9-7-2/h20-22,24,26,28,31,33,39-43,47-50H,6-19,23,25,27,29-30,32,34-38H2,1-5H3,(H-,45,51,52,53)/b22-20-,24-21+,31-26+,33-28+/t39-,40-,41+,42-,43-/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 815.13 g/mol, XLogP of 7.97, 38 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).