[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C83H160N4O19P2 — CID 88533098

About [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 88533098) has the molecular formula C83H160N4O19P2 and a molecular weight of 1580.15 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 88533098
• Molecular Formula: C83H160N4O19P2
• Molecular Weight: 1580.15 g/mol
• Exact Mass: 1579.12
• IUPAC Name: [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C83H160N4O19P2/c1-7-13-19-25-29-33-37-43-47-53-75(88)67-79(90)86-73(69-99-63-59-77(55-49-41-23-17-11-5)105-81(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-84-83(94)85-62-66-102-108(97,98)104-72-74(87-80(91)68-76(89)54-48-44-38-34-30-26-20-14-8-2)70-100-64-60-78(56-50-42-24-18-12-6)106-82(93)58-52-46-40-36-32-28-22-16-10-4/h73-74,77-78H,7-72H2,1-6H3,(H,86,90)(H,87,91)(H,95,96)(H,97,98)(H2,84,85,94)/t73-,74-,77-,78+/m1/s1
• InChIKey: OZHFKFKCBXZCNS-MTQXMZEVSA-N
• XLogP: 20.48
• TPSA: 316.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 84
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.15
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 88533098) is [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)CC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is OZHFKFKCBXZCNS-MTQXMZEVSA-N. The full InChI is InChI=1S/C83H160N4O19P2/c1-7-13-19-25-29-33-37-43-47-53-75(88)67-79(90)86-73(69-99-63-59-77(55-49-41-23-17-11-5)105-81(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-84-83(94)85-62-66-102-108(97,98)104-72-74(87-80(91)68-76(89)54-48-44-38-34-30-26-20-14-8-2)70-100-64-60-78(56-50-42-24-18-12-6)106-82(93)58-52-46-40-36-32-28-22-16-10-4/h73-74,77-78H,7-72H2,1-6H3,(H,86,90)(H,87,91)(H,95,96)(H,97,98)(H2,84,85,94)/t73-,74-,77-,78+/m1/s1.

What are the key properties of [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 1580.15 g/mol, XLogP of 20.48, 84 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 88533098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).