1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate

C81H150N4O20P2 — CID 72609628

About 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate

1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate (PubChem CID 72609628) has the molecular formula C81H150N4O20P2 and a molecular weight of 1562.05 g/mol. Its IUPAC name is 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate.

Molecular Properties

• Compound Name: 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate
• PubChem CID: 72609628
• Molecular Formula: C81H150N4O20P2
• Molecular Weight: 1562.05 g/mol
• Exact Mass: 1561.03
• IUPAC Name: 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate
• SMILES: CCCCCCC=CCCCC(=O)OC(CCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C81H150N4O20P2/c1-7-13-19-23-27-31-35-39-45-49-72(86)63-78(90)84-70(66-98-59-55-74(51-43-17-11-5)104-80(92)53-47-41-37-33-29-25-21-15-9-3)68-102-106(94,95)100-61-57-82-76(88)65-77(89)83-58-62-101-107(96,97)103-69-71(85-79(91)64-73(87)50-46-40-36-32-28-24-20-14-8-2)67-99-60-56-75(52-44-18-12-6)105-81(93)54-48-42-38-34-30-26-22-16-10-4/h33-34,37-38,70-71,74-75H,7-32,35-36,39-69H2,1-6H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,94,95)(H,96,97)
• InChIKey: RKCVUOJCYJBQOD-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 333.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 80
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.05
LogP ≤ 5	17.80
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 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate?

The IUPAC name of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate (CID 72609628) is 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate.

What is the SMILES notation for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate?

The canonical SMILES for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate is CCCCCCC=CCCCC(=O)OC(CCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate?

The InChIKey is RKCVUOJCYJBQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H150N4O20P2/c1-7-13-19-23-27-31-35-39-45-49-72(86)63-78(90)84-70(66-98-59-55-74(51-43-17-11-5)104-80(92)53-47-41-37-33-29-25-21-15-9-3)68-102-106(94,95)100-61-57-82-76(88)65-77(89)83-58-62-101-107(96,97)103-69-71(85-79(91)64-73(87)50-46-40-36-32-28-24-20-14-8-2)67-99-60-56-75(52-44-18-12-6)105-81(93)54-48-42-38-34-30-26-22-16-10-4/h33-34,37-38,70-71,74-75H,7-32,35-36,39-69H2,1-6H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,94,95)(H,96,97).

What are the key properties of 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate?

1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate has a molecular weight of 1562.05 g/mol, XLogP of 17.80, 80 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate is sourced from PubChem (CID 72609628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).