disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

C80H146N4Na2O20P2 — CID 58455561

About disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (PubChem CID 58455561) has the molecular formula C80H146N4Na2O20P2 and a molecular weight of 1591.98 g/mol. Its IUPAC name is disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• PubChem CID: 58455561
• Molecular Formula: C80H146N4Na2O20P2
• Molecular Weight: 1591.98 g/mol
• Exact Mass: 1590.98
• IUPAC Name: disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• SMILES: C/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C80H148N4O20P2.2Na/c1-7-13-19-25-28-31-34-39-42-48-71(85)62-77(89)83-69(65-97-58-54-73(50-44-37-22-16-10-4)103-79(91)52-46-24-18-12-6)67-101-105(93,94)99-60-56-81-75(87)64-76(88)82-57-61-100-106(95,96)102-68-70(84-78(90)63-72(86)49-43-40-35-32-29-26-20-14-8-2)66-98-59-55-74(51-45-38-23-17-11-5)104-80(92)53-47-41-36-33-30-27-21-15-9-3;;/h12,18,33,36,69-70,73-74H,7-11,13-17,19-32,34-35,37-68H2,1-6H3,(H,81,87)(H,82,88)(H,83,89)(H,84,90)(H,93,94)(H,95,96);;/q;2*+1/p-2/b18-12-,36-33-;;/t69-,70-,73-,74-;;/m1../s1
• InChIKey: DXYFNNZTLWWNCG-RHFKONHYSA-L
• XLogP: 10.15
• TPSA: 338.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 79
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.98
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The IUPAC name of disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (CID 58455561) is disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

What is the SMILES notation for disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The canonical SMILES for disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is C/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](COP(=O)([O-])OCCNC(=O)CC(=O)NCCOP(=O)([O-])OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The InChIKey is DXYFNNZTLWWNCG-RHFKONHYSA-L. The full InChI is InChI=1S/C80H148N4O20P2.2Na/c1-7-13-19-25-28-31-34-39-42-48-71(85)62-77(89)83-69(65-97-58-54-73(50-44-37-22-16-10-4)103-79(91)52-46-24-18-12-6)67-101-105(93,94)99-60-56-81-75(87)64-76(88)82-57-61-100-106(95,96)102-68-70(84-78(90)63-72(86)49-43-40-35-32-29-26-20-14-8-2)66-98-59-55-74(51-45-38-23-17-11-5)104-80(92)53-47-41-36-33-30-27-21-15-9-3;;/h12,18,33,36,69-70,73-74H,7-11,13-17,19-32,34-35,37-68H2,1-6H3,(H,81,87)(H,82,88)(H,83,89)(H,84,90)(H,93,94)(H,95,96);;/q;2*+1/p-2/b18-12-,36-33-;;/t69-,70-,73-,74-;;/m1../s1.

What are the key properties of disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate has a molecular weight of 1591.98 g/mol, XLogP of 10.15, 79 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 58455561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).