[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate

C44H81N3O19P2 — CID 90252987

About [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate

[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate (PubChem CID 90252987) has the molecular formula C44H81N3O19P2 and a molecular weight of 1018.08 g/mol. Its IUPAC name is [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate
• PubChem CID: 90252987
• Molecular Formula: C44H81N3O19P2
• Molecular Weight: 1018.08 g/mol
• Exact Mass: 1017.49
• IUPAC Name: [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate
• SMILES: CCCCCCC[C@H](CCOC[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(C)=O)NC(=O)CC(C)=O)CC(=O)CC(C)=O)OC(C)=O
• InChI: InChI=1S/C44H81N3O19P2/c1-7-9-11-13-15-17-41(65-36(5)50)19-23-59-30-38(29-40(52)27-34(3)48)31-63-67(55,56)61-25-21-45-44(54)46-22-26-62-68(57,58)64-33-39(47-43(53)28-35(4)49)32-60-24-20-42(66-37(6)51)18-16-14-12-10-8-2/h38-39,41-42H,7-33H2,1-6H3,(H,47,53)(H,55,56)(H,57,58)(H2,45,46,54)/t38-,39-,41-,42-/m1/s1
• InChIKey: FYMHVDQETDZHPB-QWLCRKLBSA-N
• XLogP: 5.97
• TPSA: 304.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.08
LogP ≤ 5	5.97
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-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate?

The IUPAC name of [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate (CID 90252987) is [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate.

What is the SMILES notation for [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate?

The canonical SMILES for [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate is CCCCCCC[C@H](CCOC[C@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@@H](COCC[C@@H](CCCCCCC)OC(C)=O)NC(=O)CC(C)=O)CC(=O)CC(C)=O)OC(C)=O.

What is the InChIKey of [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate?

The InChIKey is FYMHVDQETDZHPB-QWLCRKLBSA-N. The full InChI is InChI=1S/C44H81N3O19P2/c1-7-9-11-13-15-17-41(65-36(5)50)19-23-59-30-38(29-40(52)27-34(3)48)31-63-67(55,56)61-25-21-45-44(54)46-22-26-62-68(57,58)64-33-39(47-43(53)28-35(4)49)32-60-24-20-42(66-37(6)51)18-16-14-12-10-8-2/h38-39,41-42H,7-33H2,1-6H3,(H,47,53)(H,55,56)(H,57,58)(H2,45,46,54)/t38-,39-,41-,42-/m1/s1.

What are the key properties of [(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate?

[(3R)-1-[(2R)-2-[[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate has a molecular weight of 1018.08 g/mol, XLogP of 5.97, 45 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-acetyloxydecoxy]-2-(3-oxobutanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxymethyl]-4,6-dioxoheptoxy]decan-3-yl] acetate is sourced from PubChem (CID 90252987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).