(20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid

C43H79NO13 — CID 159761101

About (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid

(20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid (PubChem CID 159761101) has the molecular formula C43H79NO13 and a molecular weight of 818.10 g/mol. Its IUPAC name is (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid.

Molecular Properties

• Compound Name: (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid
• PubChem CID: 159761101
• Molecular Formula: C43H79NO13
• Molecular Weight: 818.10 g/mol
• Exact Mass: 817.56
• IUPAC Name: (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid
• SMILES: COC(COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C43H79NO13/c1-43(2,3)57-42(50)36(33-37(45)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-40(48)49)24-25-39(47)44-26-28-54-30-31-55-34-38(46)22-20-27-53-29-32-56-35-41(51-4)52-5/h36,41H,6-35H2,1-5H3,(H,44,47)(H,48,49)/t36-/m1/s1
• InChIKey: XZVVZGUMVMYKSD-PSXMRANNSA-N
• XLogP: 7.16
• TPSA: 182.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.10
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid?

The IUPAC name of (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid (CID 159761101) is (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid.

What is the SMILES notation for (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid?

The canonical SMILES for (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid is COC(COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C)OC.

What is the InChIKey of (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid?

The InChIKey is XZVVZGUMVMYKSD-PSXMRANNSA-N. The full InChI is InChI=1S/C43H79NO13/c1-43(2,3)57-42(50)36(33-37(45)21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-40(48)49)24-25-39(47)44-26-28-54-30-31-55-34-38(46)22-20-27-53-29-32-56-35-41(51-4)52-5/h36,41H,6-35H2,1-5H3,(H,44,47)(H,48,49)/t36-/m1/s1.

What are the key properties of (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid?

(20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid has a molecular weight of 818.10 g/mol, XLogP of 7.16, 42 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (20R)-23-[2-[2-[5-[2-(2,2-dimethoxyethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-[(2-methylpropan-2-yl)oxycarbonyl]-18,23-dioxotricosanoic acid is sourced from PubChem (CID 159761101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).