3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide

C41H74N2O16 — CID 159077611

About 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide

3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide (PubChem CID 159077611) has the molecular formula C41H74N2O16 and a molecular weight of 851.04 g/mol. Its IUPAC name is 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide
• PubChem CID: 159077611
• Molecular Formula: C41H74N2O16
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.50
• IUPAC Name: 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide
• SMILES: CC1C(OCCCCC(=O)CCCCCC(=O)CCOCCOCCC(=O)NCCCNCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O
• InChI: InChI=1S/C41H74N2O16/c1-28-36(50)38(52)33(26-44)58-40(28)56-19-8-6-13-30(46)11-4-3-5-12-31(47)15-21-54-23-24-55-22-16-35(49)43-18-10-17-42-25-32(48)14-7-9-20-57-41-29(2)37(51)39(53)34(27-45)59-41/h28-29,33-34,36-42,44-45,50-53H,3-27H2,1-2H3,(H,43,49)
• InChIKey: DCJBIRIIKPFUFB-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 269.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide?

The IUPAC name of 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide (CID 159077611) is 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide.

What is the SMILES notation for 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide?

The canonical SMILES for 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide is CC1C(OCCCCC(=O)CCCCCC(=O)CCOCCOCCC(=O)NCCCNCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)OC(CO)C(O)C1O.

What is the InChIKey of 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide?

The InChIKey is DCJBIRIIKPFUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O16/c1-28-36(50)38(52)33(26-44)58-40(28)56-19-8-6-13-30(46)11-4-3-5-12-31(47)15-21-54-23-24-55-22-16-35(49)43-18-10-17-42-25-32(48)14-7-9-20-57-41-29(2)37(51)39(53)34(27-45)59-41/h28-29,33-34,36-42,44-45,50-53H,3-27H2,1-2H3,(H,43,49).

What are the key properties of 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide?

3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide has a molecular weight of 851.04 g/mol, XLogP of 0.08, 35 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide is sourced from PubChem (CID 159077611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).