[(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate

C87H164N4O18P2 — CID 59967990

About [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate

[(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate (PubChem CID 59967990) has the molecular formula C87H164N4O18P2 and a molecular weight of 1616.23 g/mol. Its IUPAC name is [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
• PubChem CID: 59967990
• Molecular Formula: C87H164N4O18P2
• Molecular Weight: 1616.23 g/mol
• Exact Mass: 1615.15
• IUPAC Name: [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
• SMILES: CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](COP(C)(=O)OCCNC(=O)CC(=O)NCCOP(C)(=O)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C87H164N4O18P2/c1-9-15-21-27-31-35-39-45-49-55-78(92)69-84(96)90-76(72-102-65-61-80(57-51-43-25-19-13-5)108-86(98)59-53-47-41-37-33-29-23-17-11-3)74-106-110(7,100)104-67-63-88-82(94)71-83(95)89-64-68-105-111(8,101)107-75-77(91-85(97)70-79(93)56-50-46-40-36-32-28-22-16-10-2)73-103-66-62-81(58-52-44-26-20-14-6)109-87(99)60-54-48-42-38-34-30-24-18-12-4/h37-38,41-42,76-78,80-81,92H,9-36,39-40,43-75H2,1-8H3,(H,88,94)(H,89,95)(H,90,96)(H,91,97)/b41-37-,42-38-/t76-,77+,78?,80+,81+,110?,111?/m0/s1
• InChIKey: FRQQWRORQHVNAN-UGOLMFKWSA-N
• XLogP: 20.59
• TPSA: 295.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 84
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.23
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The IUPAC name of [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate (CID 59967990) is [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate.

What is the SMILES notation for [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The canonical SMILES for [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate is CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](COP(C)(=O)OCCNC(=O)CC(=O)NCCOP(C)(=O)OC[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The InChIKey is FRQQWRORQHVNAN-UGOLMFKWSA-N. The full InChI is InChI=1S/C87H164N4O18P2/c1-9-15-21-27-31-35-39-45-49-55-78(92)69-84(96)90-76(72-102-65-61-80(57-51-43-25-19-13-5)108-86(98)59-53-47-41-37-33-29-23-17-11-3)74-106-110(7,100)104-67-63-88-82(94)71-83(95)89-64-68-105-111(8,101)107-75-77(91-85(97)70-79(93)56-50-46-40-36-32-28-22-16-10-2)73-103-66-62-81(58-52-44-26-20-14-6)109-87(99)60-54-48-42-38-34-30-24-18-12-4/h37-38,41-42,76-78,80-81,92H,9-36,39-40,43-75H2,1-8H3,(H,88,94)(H,89,95)(H,90,96)(H,91,97)/b41-37-,42-38-/t76-,77+,78?,80+,81+,110?,111?/m0/s1.

What are the key properties of [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

[(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate has a molecular weight of 1616.23 g/mol, XLogP of 20.59, 84 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S)-3-[2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-methylphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-methylphosphoryl]oxy-2-(3-hydroxytetradecanoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate is sourced from PubChem (CID 59967990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).