[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate

C45H88NO9P — CID 101034815

About [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate (PubChem CID 101034815) has the molecular formula C45H88NO9P and a molecular weight of 818.17 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
• PubChem CID: 101034815
• Molecular Formula: C45H88NO9P
• Molecular Weight: 818.17 g/mol
• Exact Mass: 817.62
• IUPAC Name: [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C45H88NO9P/c1-4-7-10-13-16-19-20-21-22-25-26-29-32-35-43(47)46-38-39-53-56(50,51)54-41-42(55-45(49)37-34-31-28-24-18-15-12-9-6-3)40-52-44(48)36-33-30-27-23-17-14-11-8-5-2/h42H,4-41H2,1-3H3,(H,46,47)(H,50,51)/t42-/m1/s1
• InChIKey: CNKCGOWXEWZYMO-HUESYALOSA-N
• XLogP: 13.01
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.17
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate?

The IUPAC name of [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate (CID 101034815) is [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate.

What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate?

The canonical SMILES for [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate is CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate?

The InChIKey is CNKCGOWXEWZYMO-HUESYALOSA-N. The full InChI is InChI=1S/C45H88NO9P/c1-4-7-10-13-16-19-20-21-22-25-26-29-32-35-43(47)46-38-39-53-56(50,51)54-41-42(55-45(49)37-34-31-28-24-18-15-12-9-6-3)40-52-44(48)36-33-30-27-23-17-14-11-8-5-2/h42H,4-41H2,1-3H3,(H,46,47)(H,50,51)/t42-/m1/s1.

What are the key properties of [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate?

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate has a molecular weight of 818.17 g/mol, XLogP of 13.01, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate is sourced from PubChem (CID 101034815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).