[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate

C90H168N4O20P2 — CID 123550155

About [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate

[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate (PubChem CID 123550155) has the molecular formula C90H168N4O20P2 and a molecular weight of 1688.29 g/mol. Its IUPAC name is [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
• PubChem CID: 123550155
• Molecular Formula: C90H168N4O20P2
• Molecular Weight: 1688.29 g/mol
• Exact Mass: 1687.17
• IUPAC Name: [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
• SMILES: CCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CCCCCCC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C90H168N4O20P2/c1-7-13-19-25-29-33-37-43-49-57-81(95)73-87(99)93-79(75-107-69-65-83(59-51-41-23-17-11-5)113-89(101)63-55-45-39-35-31-27-21-15-9-3)77-111-115(103,104)109-71-67-91-85(97)61-53-47-48-54-62-86(98)92-68-72-110-116(105,106)112-78-80(94-88(100)74-82(96)58-50-44-38-34-30-26-20-14-8-2)76-108-70-66-84(60-52-42-24-18-12-6)114-90(102)64-56-46-40-36-32-28-22-16-10-4/h35-36,39-40,79-80,83-84H,7-34,37-38,41-78H2,1-6H3,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,103,104)(H,105,106)/t79?,80?,83-,84-/m1/s1
• InChIKey: MIJHHNOHHVDQEI-QKPBUAIDSA-N
• XLogP: 21.31
• TPSA: 333.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 89
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.29
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	6
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-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?

The IUPAC name of [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate (CID 123550155) is [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate.

What is the SMILES notation for [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?

The canonical SMILES for [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate is CCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CCCCCCC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?

The InChIKey is MIJHHNOHHVDQEI-QKPBUAIDSA-N. The full InChI is InChI=1S/C90H168N4O20P2/c1-7-13-19-25-29-33-37-43-49-57-81(95)73-87(99)93-79(75-107-69-65-83(59-51-41-23-17-11-5)113-89(101)63-55-45-39-35-31-27-21-15-9-3)77-111-115(103,104)109-71-67-91-85(97)61-53-47-48-54-62-86(98)92-68-72-110-116(105,106)112-78-80(94-88(100)74-82(96)58-50-44-38-34-30-26-20-14-8-2)76-108-70-66-84(60-52-42-24-18-12-6)114-90(102)64-56-46-40-36-32-28-22-16-10-4/h35-36,39-40,79-80,83-84H,7-34,37-38,41-78H2,1-6H3,(H,91,97)(H,92,98)(H,93,99)(H,94,100)(H,103,104)(H,105,106)/t79?,80?,83-,84-/m1/s1.

What are the key properties of [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?

[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate has a molecular weight of 1688.29 g/mol, XLogP of 21.31, 89 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate is sourced from PubChem (CID 123550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).