[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H81N2O7P — CID 156998723

About [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998723) has the molecular formula C42H81N2O7P and a molecular weight of 757.09 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998723
• Molecular Formula: C42H81N2O7P
• Molecular Weight: 757.09 g/mol
• Exact Mass: 756.58
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C42H81N2O7P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-28-31-39(45)38(37-50-52(47,48)49-36-35-44(3,4)5)43-42(46)34-30-26-23-20-19-22-25-29-33-41-40(51-41)32-27-9-7-2/h25,28-29,31,38-41,45H,6-24,26-27,30,32-37H2,1-5H3,(H-,43,46,47,48)/b29-25-,31-28+/t38-,39+,40?,41?/m0/s1
• InChIKey: WAYDPEXBOJIQDT-HAPOVPKGSA-N
• XLogP: 9.71
• TPSA: 120.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.09
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998723) is [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WAYDPEXBOJIQDT-HAPOVPKGSA-N. The full InChI is InChI=1S/C42H81N2O7P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-28-31-39(45)38(37-50-52(47,48)49-36-35-44(3,4)5)43-42(46)34-30-26-23-20-19-22-25-29-33-41-40(51-41)32-27-9-7-2/h25,28-29,31,38-41,45H,6-24,26-27,30,32-37H2,1-5H3,(H-,43,46,47,48)/b29-25-,31-28+/t38-,39+,40?,41?/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 757.09 g/mol, XLogP of 9.71, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-3-hydroxy-2-[[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).