N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide

C63H112N2O27 — CID 161340914

About N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide

N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide (PubChem CID 161340914) has the molecular formula C63H112N2O27 and a molecular weight of 1329.58 g/mol. Its IUPAC name is N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide
• PubChem CID: 161340914
• Molecular Formula: C63H112N2O27
• Molecular Weight: 1329.58 g/mol
• Exact Mass: 1328.75
• IUPAC Name: N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide
• SMILES: COCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C63H112N2O27/c1-63(39-84-33-25-44(68)20-9-5-7-18-42(66)22-11-14-30-87-60-57(78)54(75)51(72)46(90-60)36-81-2,40-85-34-26-45(69)21-10-6-8-19-43(67)23-12-15-31-88-61-58(79)55(76)52(73)47(91-61)37-82-3)41-86-35-27-50(71)65-29-17-28-64-49(70)24-13-16-32-89-62-59(80)56(77)53(74)48(92-62)38-83-4/h46-48,51-62,72-80H,5-41H2,1-4H3,(H,64,70)(H,65,71)
• InChIKey: DCBUESGPXOQYLK-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 419.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 55
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.58
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide?

The IUPAC name of N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide (CID 161340914) is N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide.

What is the SMILES notation for N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide?

The canonical SMILES for N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide is COCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide?

The InChIKey is DCBUESGPXOQYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H112N2O27/c1-63(39-84-33-25-44(68)20-9-5-7-18-42(66)22-11-14-30-87-60-57(78)54(75)51(72)46(90-60)36-81-2,40-85-34-26-45(69)21-10-6-8-19-43(67)23-12-15-31-88-61-58(79)55(76)52(73)47(91-61)37-82-3)41-86-35-27-50(71)65-29-17-28-64-49(70)24-13-16-32-89-62-59(80)56(77)53(74)48(92-62)38-83-4/h46-48,51-62,72-80H,5-41H2,1-4H3,(H,64,70)(H,65,71).

What are the key properties of N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide?

N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide has a molecular weight of 1329.58 g/mol, XLogP of -0.06, 55 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentanamide is sourced from PubChem (CID 161340914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).