[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate

C84H161N3O19P2 — CID 90250242

About [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate (PubChem CID 90250242) has the molecular formula C84H161N3O19P2 and a molecular weight of 1579.16 g/mol. Its IUPAC name is [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate
• PubChem CID: 90250242
• Molecular Formula: C84H161N3O19P2
• Molecular Weight: 1579.16 g/mol
• Exact Mass: 1578.12
• IUPAC Name: [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)CC(=O)C[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/C84H161N3O19P2/c1-7-13-19-25-29-33-37-43-47-53-76(88)68-78(90)67-74(70-99-63-59-79(55-49-41-23-17-11-5)105-82(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-85-84(94)86-62-66-102-108(97,98)104-73-75(87-81(91)69-77(89)54-48-44-38-34-30-26-20-14-8-2)72-100-64-60-80(56-50-42-24-18-12-6)106-83(93)58-52-46-40-36-32-28-22-16-10-4/h74-75,79-80H,7-73H2,1-6H3,(H,87,91)(H,95,96)(H,97,98)(H2,85,86,94)/t74-,75-,79-,80-/m1/s1
• InChIKey: FBKNXRNVFGUHNB-JJZJLTTKSA-N
• XLogP: 21.57
• TPSA: 304.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 85
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.16
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	5
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)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate (CID 90250242) is [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)CC(=O)C[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)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate?

The InChIKey is FBKNXRNVFGUHNB-JJZJLTTKSA-N. The full InChI is InChI=1S/C84H161N3O19P2/c1-7-13-19-25-29-33-37-43-47-53-76(88)68-78(90)67-74(70-99-63-59-79(55-49-41-23-17-11-5)105-82(92)57-51-45-39-35-31-27-21-15-9-3)71-103-107(95,96)101-65-61-85-84(94)86-62-66-102-108(97,98)104-73-75(87-81(91)69-77(89)54-48-44-38-34-30-26-20-14-8-2)72-100-64-60-80(56-50-42-24-18-12-6)106-83(93)58-52-46-40-36-32-28-22-16-10-4/h74-75,79-80H,7-73H2,1-6H3,(H,87,91)(H,95,96)(H,97,98)(H2,85,86,94)/t74-,75-,79-,80-/m1/s1.

What are the key properties of [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate has a molecular weight of 1579.16 g/mol, XLogP of 21.57, 85 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptadecoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 90250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).