disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C172H334N8Na2O34P4 — CID 159032433

About disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 159032433) has the molecular formula C172H334N8Na2O34P4 and a molecular weight of 3228.46 g/mol. Its IUPAC name is disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 159032433
• Molecular Formula: C172H334N8Na2O34P4
• Molecular Weight: 3228.46 g/mol
• Exact Mass: 3226.34
• IUPAC Name: disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C89H172N4O17P2.C83H164N4O17P2.2Na/c1-9-17-23-29-33-37-39-43-45-51-57-63-85(94)92-81(77-101-73-67-83(61-55-49-27-21-13-5)109-87(96)65-59-53-47-41-35-31-25-19-11-3)79-107-111(99,103-71-15-7)105-75-69-90-89(98)91-70-76-106-112(100,104-72-16-8)108-80-82(93-86(95)64-58-52-46-44-40-38-34-30-24-18-10-2)78-102-74-68-84(62-56-50-28-22-14-6)110-88(97)66-60-54-48-42-36-32-26-20-12-4;1-7-13-19-25-29-33-35-39-41-47-53-59-79(88)86-75(71-97-67-63-77(57-51-45-23-17-11-5)103-81(90)61-55-49-43-37-31-27-21-15-9-3)73-101-105(93,94)99-69-65-84-83(92)85-66-70-100-106(95,96)102-74-76(87-80(89)60-54-48-42-40-36-34-30-26-20-14-8-2)72-98-68-64-78(58-52-46-24-18-12-6)104-82(91)62-56-50-44-38-32-28-22-16-10-4;;/h15-16,81-84H,7-14,17-80H2,1-6H3,(H,92,94)(H,93,95)(H2,90,91,98);75-78H,7-74H2,1-6H3,(H,86,88)(H,87,89)(H,93,94)(H,95,96)(H2,84,85,92);;/q;;2*+1/p-2/t81-,82-,83+,84+,111?,112?;75-,76-,77+,78+;;/m00../s1
• InChIKey: JVAWHYXCMLRESL-CENMILPXSA-L
• XLogP: 39.41
• TPSA: 547.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 174
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3228.46
LogP ≤ 5	39.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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 disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 159032433) is disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is JVAWHYXCMLRESL-CENMILPXSA-L. The full InChI is InChI=1S/C89H172N4O17P2.C83H164N4O17P2.2Na/c1-9-17-23-29-33-37-39-43-45-51-57-63-85(94)92-81(77-101-73-67-83(61-55-49-27-21-13-5)109-87(96)65-59-53-47-41-35-31-25-19-11-3)79-107-111(99,103-71-15-7)105-75-69-90-89(98)91-70-76-106-112(100,104-72-16-8)108-80-82(93-86(95)64-58-52-46-44-40-38-34-30-24-18-10-2)78-102-74-68-84(62-56-50-28-22-14-6)110-88(97)66-60-54-48-42-36-32-26-20-12-4;1-7-13-19-25-29-33-35-39-41-47-53-59-79(88)86-75(71-97-67-63-77(57-51-45-23-17-11-5)103-81(90)61-55-49-43-37-31-27-21-15-9-3)73-101-105(93,94)99-69-65-84-83(92)85-66-70-100-106(95,96)102-74-76(87-80(89)60-54-48-42-40-36-34-30-26-20-14-8-2)72-98-68-64-78(58-52-46-24-18-12-6)104-82(91)62-56-50-44-38-32-28-22-16-10-4;;/h15-16,81-84H,7-14,17-80H2,1-6H3,(H,92,94)(H,93,95)(H2,90,91,98);75-78H,7-74H2,1-6H3,(H,86,88)(H,87,89)(H,93,94)(H,95,96)(H2,84,85,92);;/q;;2*+1/p-2/t81-,82-,83+,84+,111?,112?;75-,76-,77+,78+;;/m00../s1.

What are the key properties of disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 3228.46 g/mol, XLogP of 39.41, 174 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propyl] phosphate;[(3R)-1-[(2S)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 159032433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).