2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate

C85H166N2O19P2-2 — CID 59967988

About 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate

2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate (PubChem CID 59967988) has the molecular formula C85H166N2O19P2-2 and a molecular weight of 1582.21 g/mol. Its IUPAC name is 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate
• PubChem CID: 59967988
• Molecular Formula: C85H166N2O19P2-2
• Molecular Weight: 1582.21 g/mol
• Exact Mass: 1581.16
• IUPAC Name: 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)OC(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C85H168N2O19P2/c1-7-13-19-25-29-33-36-38-42-46-52-58-64-84(91)106-80(74-98-70-66-78(60-54-48-24-18-12-6)104-82(89)62-56-50-44-40-35-31-27-21-15-9-3)76-102-108(95,96)100-72-68-87-85(92)86-67-71-99-107(93,94)101-75-79(105-83(90)63-57-51-45-41-37-34-30-26-20-14-8-2)73-97-69-65-77(59-53-47-23-17-11-5)103-81(88)61-55-49-43-39-32-28-22-16-10-4/h77-80,83,90H,7-76H2,1-6H3,(H,93,94)(H,95,96)(H2,86,87,92)/p-2/t77?,78-,79+,80+,83?/m1/s1
• InChIKey: OZKLXUXTLOGIRK-IOFZJXTKSA-L
• XLogP: 22.29
• TPSA: 285.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 87
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.21
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate?

The IUPAC name of 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate (CID 59967988) is 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate.

What is the SMILES notation for 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate?

The canonical SMILES for 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate is CCCCCCCCCCCCCCC(=O)O[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OC[C@H](COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)OC(O)CCCCCCCCCCCCC.

What is the InChIKey of 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate?

The InChIKey is OZKLXUXTLOGIRK-IOFZJXTKSA-L. The full InChI is InChI=1S/C85H168N2O19P2/c1-7-13-19-25-29-33-36-38-42-46-52-58-64-84(91)106-80(74-98-70-66-78(60-54-48-24-18-12-6)104-82(89)62-56-50-44-40-35-31-27-21-15-9-3)76-102-108(95,96)100-72-68-87-85(92)86-67-71-99-107(93,94)101-75-79(105-83(90)63-57-51-45-41-37-34-30-26-20-14-8-2)73-97-69-65-77(59-53-47-23-17-11-5)103-81(88)61-55-49-43-39-32-28-22-16-10-4/h77-80,83,90H,7-76H2,1-6H3,(H,93,94)(H,95,96)(H2,86,87,92)/p-2/t77?,78-,79+,80+,83?/m1/s1.

What are the key properties of 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate?

2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate has a molecular weight of 1582.21 g/mol, XLogP of 22.29, 87 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-2-pentadecanoyloxy-3-[(3R)-3-tridecanoyloxydecoxy]propyl] phosphate is sourced from PubChem (CID 59967988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).