disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate

C81H156N2Na2O17P2 — CID 59040520

About disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate

disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate (PubChem CID 59040520) has the molecular formula C81H156N2Na2O17P2 and a molecular weight of 1538.06 g/mol. Its IUPAC name is disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate
• PubChem CID: 59040520
• Molecular Formula: C81H156N2Na2O17P2
• Molecular Weight: 1538.06 g/mol
• Exact Mass: 1537.07
• IUPAC Name: disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate
• SMILES: CCCCCCCCCCCCC(=O)O[C@H](CCOP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC[C@@H](OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C81H158N2O17P2.2Na/c1-7-13-19-25-31-37-39-45-51-57-63-79(86)99-75(73(59-53-47-41-33-27-21-15-9-3)97-77(84)61-55-49-43-35-29-23-17-11-5)65-69-93-101(89,90)95-71-67-82-81(88)83-68-72-96-102(91,92)94-70-66-76(100-80(87)64-58-52-46-40-38-32-26-20-14-8-2)74(60-54-48-42-34-28-22-16-10-4)98-78(85)62-56-50-44-36-30-24-18-12-6;;/h73-76H,7-72H2,1-6H3,(H,89,90)(H,91,92)(H2,82,83,88);;/q;2*+1/p-2/t73?,74?,75-,76-;;/m1../s1
• InChIKey: DVKLQZRWQDTKFW-IRDHFYASSA-L
• XLogP: 16.47
• TPSA: 263.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 80
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.06
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate?

The IUPAC name of disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate (CID 59040520) is disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate.

What is the SMILES notation for disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate?

The canonical SMILES for disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate is CCCCCCCCCCCCC(=O)O[C@H](CCOP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC[C@@H](OC(=O)CCCCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC)C(CCCCCCCCCC)OC(=O)CCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate?

The InChIKey is DVKLQZRWQDTKFW-IRDHFYASSA-L. The full InChI is InChI=1S/C81H158N2O17P2.2Na/c1-7-13-19-25-31-37-39-45-51-57-63-79(86)99-75(73(59-53-47-41-33-27-21-15-9-3)97-77(84)61-55-49-43-35-29-23-17-11-5)65-69-93-101(89,90)95-71-67-82-81(88)83-68-72-96-102(91,92)94-70-66-76(100-80(87)64-58-52-46-40-38-32-26-20-14-8-2)74(60-54-48-42-34-28-22-16-10-4)98-78(85)62-56-50-44-36-30-24-18-12-6;;/h73-76H,7-72H2,1-6H3,(H,89,90)(H,91,92)(H2,82,83,88);;/q;2*+1/p-2/t73?,74?,75-,76-;;/m1../s1.

What are the key properties of disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate?

disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate has a molecular weight of 1538.06 g/mol, XLogP of 16.47, 80 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[oxido-[(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(3R)-3-tridecanoyloxy-4-undecanoyloxytetradecyl] phosphate is sourced from PubChem (CID 59040520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).