[(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate

C88H173N2O11P — CID 161259942

About [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate

[(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate (PubChem CID 161259942) has the molecular formula C88H173N2O11P and a molecular weight of 1466.33 g/mol. Its IUPAC name is [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate.

Molecular Properties

• Compound Name: [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate
• PubChem CID: 161259942
• Molecular Formula: C88H173N2O11P
• Molecular Weight: 1466.33 g/mol
• Exact Mass: 1465.28
• IUPAC Name: [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate
• SMILES: C=CCOP(=O)(OCCC)OC[C@@H](CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)N[C@@H](CO)CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C47H92NO7P.C41H81NO4/c1-6-11-14-17-20-22-24-25-27-30-33-39-46(49)48-44(43-54-56(51,52-41-9-4)53-42-10-5)36-35-38-45(37-32-29-19-16-13-8-3)55-47(50)40-34-31-28-26-23-21-18-15-12-7-2;1-4-7-10-13-16-18-20-21-23-26-29-35-40(44)42-38(37-43)32-31-34-39(33-28-25-15-12-9-6-3)46-41(45)36-30-27-24-22-19-17-14-11-8-5-2/h9,44-45H,4,6-8,10-43H2,1-3,5H3,(H,48,49);38-39,43H,4-37H2,1-3H3,(H,42,44)/t44-,45?,56?;38-,39?/m11/s1
• InChIKey: VCKPJKMDILRZGJ-BUHLKKKVSA-N
• XLogP: 27.38
• TPSA: 175.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 82
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.33
LogP ≤ 5	27.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate?

The IUPAC name of [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate (CID 161259942) is [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate.

What is the SMILES notation for [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate?

The canonical SMILES for [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate is C=CCOP(=O)(OCCC)OC[C@@H](CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)N[C@@H](CO)CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate?

The InChIKey is VCKPJKMDILRZGJ-BUHLKKKVSA-N. The full InChI is InChI=1S/C47H92NO7P.C41H81NO4/c1-6-11-14-17-20-22-24-25-27-30-33-39-46(49)48-44(43-54-56(51,52-41-9-4)53-42-10-5)36-35-38-45(37-32-29-19-16-13-8-3)55-47(50)40-34-31-28-26-23-21-18-15-12-7-2;1-4-7-10-13-16-18-20-21-23-26-29-35-40(44)42-38(37-43)32-31-34-39(33-28-25-15-12-9-6-3)46-41(45)36-30-27-24-22-19-17-14-11-8-5-2/h9,44-45H,4,6-8,10-43H2,1-3,5H3,(H,48,49);38-39,43H,4-37H2,1-3H3,(H,42,44)/t44-,45?,56?;38-,39?/m11/s1.

What are the key properties of [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate?

[(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate has a molecular weight of 1466.33 g/mol, XLogP of 27.38, 82 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hydroxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate;[(2R)-1-[prop-2-enoxy(propoxy)phosphoryl]oxy-2-(tetradecanoylamino)tetradecan-6-yl] tridecanoate is sourced from PubChem (CID 161259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).