disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

C83H158N4Na2O19P2 — CID 140635402

About disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (PubChem CID 140635402) has the molecular formula C83H158N4Na2O19P2 and a molecular weight of 1624.11 g/mol. Its IUPAC name is disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• PubChem CID: 140635402
• Molecular Formula: C83H158N4Na2O19P2
• Molecular Weight: 1624.11 g/mol
• Exact Mass: 1623.08
• IUPAC Name: disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C83H160N4O19P2.2Na/c1-7-13-19-25-29-33-37-43-47-53-75(88)67-79(90)86-73(69-99-63-59-77(55-49-41-23-17-11-5)105-81(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-84-83(94)85-62-66-102-108(97,98)104-72-74(87-80(91)68-76(89)54-48-44-38-34-30-26-20-14-8-2)70-100-64-60-78(56-50-42-24-18-12-6)106-82(93)58-52-46-40-36-32-28-22-16-10-4;;/h73-74,77-78H,7-72H2,1-6H3,(H,86,90)(H,87,91)(H,95,96)(H,97,98)(H2,84,85,94);;/q;2*+1/p-2/t73-,74+,77-,78-;;/m1../s1
• InChIKey: CDSKATUUUZVOPA-UFRHSYKUSA-L
• XLogP: 13.23
• TPSA: 321.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 84
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.11
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The IUPAC name of disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (CID 140635402) is disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

What is the SMILES notation for disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The canonical SMILES for disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The InChIKey is CDSKATUUUZVOPA-UFRHSYKUSA-L. The full InChI is InChI=1S/C83H160N4O19P2.2Na/c1-7-13-19-25-29-33-37-43-47-53-75(88)67-79(90)86-73(69-99-63-59-77(55-49-41-23-17-11-5)105-81(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-84-83(94)85-62-66-102-108(97,98)104-72-74(87-80(91)68-76(89)54-48-44-38-34-30-26-20-14-8-2)70-100-64-60-78(56-50-42-24-18-12-6)106-82(93)58-52-46-40-36-32-28-22-16-10-4;;/h73-74,77-78H,7-72H2,1-6H3,(H,86,90)(H,87,91)(H,95,96)(H,97,98)(H2,84,85,94);;/q;2*+1/p-2/t73-,74+,77-,78-;;/m1../s1.

What are the key properties of disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate has a molecular weight of 1624.11 g/mol, XLogP of 13.23, 84 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 140635402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).