[(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C45H87N2O9P — CID 59055100

About [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 59055100) has the molecular formula C45H87N2O9P and a molecular weight of 831.17 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 59055100
• Molecular Formula: C45H87N2O9P
• Molecular Weight: 831.17 g/mol
• Exact Mass: 830.61
• IUPAC Name: [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: C=CCOP(=O)(OCCNC=O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C45H87N2O9P/c1-5-9-12-15-17-19-20-22-23-26-29-32-44(49)47-42(40-55-57(51,53-36-8-4)54-38-35-46-41-48)39-52-37-34-43(31-28-25-14-11-7-3)56-45(50)33-30-27-24-21-18-16-13-10-6-2/h8,41-43H,4-7,9-40H2,1-3H3,(H,46,48)(H,47,49)/t42-,43-,57?/m1/s1
• InChIKey: IKUJVEDWWULNPR-JRWBKRMZSA-N
• XLogP: 11.86
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.17
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 59055100) is [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCNC=O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is IKUJVEDWWULNPR-JRWBKRMZSA-N. The full InChI is InChI=1S/C45H87N2O9P/c1-5-9-12-15-17-19-20-22-23-26-29-32-44(49)47-42(40-55-57(51,53-36-8-4)54-38-35-46-41-48)39-52-37-34-43(31-28-25-14-11-7-3)56-45(50)33-30-27-24-21-18-16-13-10-6-2/h8,41-43H,4-7,9-40H2,1-3H3,(H,46,48)(H,47,49)/t42-,43-,57?/m1/s1.

What are the key properties of [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 831.17 g/mol, XLogP of 11.86, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[2-formamidoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 59055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).