[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate

C49H94NO11P — CID 89171811

About [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate

[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate (PubChem CID 89171811) has the molecular formula C49H94NO11P and a molecular weight of 904.26 g/mol. Its IUPAC name is [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 89171811
• Molecular Formula: C49H94NO11P
• Molecular Weight: 904.26 g/mol
• Exact Mass: 903.66
• IUPAC Name: [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate
• SMILES: C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C49H94NO11P/c1-8-12-15-18-20-22-23-25-27-30-33-36-47(52)60-45(43-58-62(54,56-39-11-4)57-41-38-50-48(53)61-49(5,6)7)42-55-40-37-44(34-31-28-17-14-10-3)59-46(51)35-32-29-26-24-21-19-16-13-9-2/h11,44-45H,4,8-10,12-43H2,1-3,5-7H3,(H,50,53)/t44-,45?,62?/m1/s1
• InChIKey: YYFLJHVQLHVLPZ-DOOGSYAKSA-N
• XLogP: 14.07
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.26
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate (CID 89171811) is [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate is C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate?

The InChIKey is YYFLJHVQLHVLPZ-DOOGSYAKSA-N. The full InChI is InChI=1S/C49H94NO11P/c1-8-12-15-18-20-22-23-25-27-30-33-36-47(52)60-45(43-58-62(54,56-39-11-4)57-41-38-50-48(53)61-49(5,6)7)42-55-40-37-44(34-31-28-17-14-10-3)59-46(51)35-32-29-26-24-21-19-16-13-9-2/h11,44-45H,4,8-10,12-43H2,1-3,5-7H3,(H,50,53)/t44-,45?,62?/m1/s1.

What are the key properties of [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate?

[1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate has a molecular weight of 904.26 g/mol, XLogP of 14.07, 45 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-3-dodecanoyloxydecoxy]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 89171811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).