[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C136H263N6O26P3 — CID 161451388

About [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 161451388) has the molecular formula C136H263N6O26P3 and a molecular weight of 2491.54 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 161451388
• Molecular Formula: C136H263N6O26P3
• Molecular Weight: 2491.54 g/mol
• Exact Mass: 2489.87
• IUPAC Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: C=CCOP(=O)(OCCCNC(=O)CC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C92H176N4O18P2.C44H87N2O8P/c1-9-17-23-29-33-37-39-43-45-51-57-64-87(97)95-83(79-105-75-68-85(62-55-49-27-21-13-5)113-91(101)66-59-53-47-41-35-31-25-19-11-3)81-111-115(103,107-72-15-7)109-74-61-70-93-89(99)78-90(100)94-71-77-110-116(104,108-73-16-8)112-82-84(96-88(98)65-58-52-46-44-40-38-34-30-24-18-10-2)80-106-76-69-86(63-56-50-28-22-14-6)114-92(102)67-60-54-48-42-36-32-26-20-12-4;1-5-9-12-15-17-19-20-22-23-26-29-32-43(47)46-41(40-53-55(49,51-36-8-4)52-38-35-45)39-50-37-34-42(31-28-25-14-11-7-3)54-44(48)33-30-27-24-21-18-16-13-10-6-2/h15-16,83-86H,7-14,17-82H2,1-6H3,(H,93,99)(H,94,100)(H,95,97)(H,96,98);8,41-42H,4-7,9-40,45H2,1-3H3,(H,46,47)/t83-,84-,85-,86-,115?,116?;41-,42-,55?/m11/s1
• InChIKey: WAOOSGQZCWUBEJ-ZZESGWLXSA-N
• XLogP: 36.33
• TPSA: 412.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 137
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.54
LogP ≤ 5	36.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 161451388) is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCCNC(=O)CC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is WAOOSGQZCWUBEJ-ZZESGWLXSA-N. The full InChI is InChI=1S/C92H176N4O18P2.C44H87N2O8P/c1-9-17-23-29-33-37-39-43-45-51-57-64-87(97)95-83(79-105-75-68-85(62-55-49-27-21-13-5)113-91(101)66-59-53-47-41-35-31-25-19-11-3)81-111-115(103,107-72-15-7)109-74-61-70-93-89(99)78-90(100)94-71-77-110-116(104,108-73-16-8)112-82-84(96-88(98)65-58-52-46-44-40-38-34-30-24-18-10-2)80-106-76-69-86(63-56-50-28-22-14-6)114-92(102)67-60-54-48-42-36-32-26-20-12-4;1-5-9-12-15-17-19-20-22-23-26-29-32-43(47)46-41(40-53-55(49,51-36-8-4)52-38-35-45)39-50-37-34-42(31-28-25-14-11-7-3)54-44(48)33-30-27-24-21-18-16-13-10-6-2/h15-16,83-86H,7-14,17-82H2,1-6H3,(H,93,99)(H,94,100)(H,95,97)(H,96,98);8,41-42H,4-7,9-40,45H2,1-3H3,(H,46,47)/t83-,84-,85-,86-,115?,116?;41-,42-,55?/m11/s1.

What are the key properties of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 2491.54 g/mol, XLogP of 36.33, 137 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 161451388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).