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

C85H156N4Na2O20P2 — CID 140635423

About disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (PubChem CID 140635423) has the molecular formula C85H156N4Na2O20P2 and a molecular weight of 1662.12 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 [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• PubChem CID: 140635423
• Molecular Formula: C85H156N4Na2O20P2
• Molecular Weight: 1662.12 g/mol
• Exact Mass: 1661.06
• 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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• SMILES: CCCCCC/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/C85H158N4O20P2.2Na/c1-7-13-19-25-29-33-37-43-47-53-76(90)67-82(94)88-74(70-102-63-59-78(55-49-41-23-17-11-5)108-84(96)57-51-45-39-35-31-27-21-15-9-3)72-106-110(98,99)104-65-61-86-80(92)69-81(93)87-62-66-105-111(100,101)107-73-75(89-83(95)68-77(91)54-48-44-38-34-30-26-20-14-8-2)71-103-64-60-79(56-50-42-24-18-12-6)109-85(97)58-52-46-40-36-32-28-22-16-10-4;;/h35-36,39-40,74-75,78-79H,7-34,37-38,41-73H2,1-6H3,(H,86,92)(H,87,93)(H,88,94)(H,89,95)(H,98,99)(H,100,101);;/q;2*+1/p-2/b39-35-,40-36-;;/t74-,75+,78-,79-;;/m1../s1
• InChIKey: OMSCLBYLQOBISA-QDRHYKKBSA-L
• XLogP: 12.10
• TPSA: 338.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 84
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.12
LogP ≤ 5	12.10
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 [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (CID 140635423) is disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is CCCCCC/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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The InChIKey is OMSCLBYLQOBISA-QDRHYKKBSA-L. The full InChI is InChI=1S/C85H158N4O20P2.2Na/c1-7-13-19-25-29-33-37-43-47-53-76(90)67-82(94)88-74(70-102-63-59-78(55-49-41-23-17-11-5)108-84(96)57-51-45-39-35-31-27-21-15-9-3)72-106-110(98,99)104-65-61-86-80(92)69-81(93)87-62-66-105-111(100,101)107-73-75(89-83(95)68-77(91)54-48-44-38-34-30-26-20-14-8-2)71-103-64-60-79(56-50-42-24-18-12-6)109-85(97)58-52-46-40-36-32-28-22-16-10-4;;/h35-36,39-40,74-75,78-79H,7-34,37-38,41-73H2,1-6H3,(H,86,92)(H,87,93)(H,88,94)(H,89,95)(H,98,99)(H,100,101);;/q;2*+1/p-2/b39-35-,40-36-;;/t74-,75+,78-,79-;;/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 [(2S)-3-[(3R)-3-[(Z)-dodec-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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate has a molecular weight of 1662.12 g/mol, XLogP of 12.10, 84 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 [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 140635423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).