[5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate

C26H46N2O10 — CID 144742411

About [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate

[5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate (PubChem CID 144742411) has the molecular formula C26H46N2O10 and a molecular weight of 546.66 g/mol. Its IUPAC name is [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate
• PubChem CID: 144742411
• Molecular Formula: C26H46N2O10
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.32
• IUPAC Name: [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate
• SMILES: CCC(OC(C)=O)C1OC(OCCCCCC(=O)NCCCCCCO)C(NC(C)=O)C(OC(C)=O)C1O
• InChI: InChI=1S/C26H46N2O10/c1-5-20(36-18(3)31)24-23(34)25(37-19(4)32)22(28-17(2)30)26(38-24)35-16-12-8-9-13-21(33)27-14-10-6-7-11-15-29/h20,22-26,29,34H,5-16H2,1-4H3,(H,27,33)(H,28,30)
• InChIKey: WTOASYLAKDRCCJ-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate?

The IUPAC name of [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate (CID 144742411) is [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate.

What is the SMILES notation for [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate?

The canonical SMILES for [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate is CCC(OC(C)=O)C1OC(OCCCCCC(=O)NCCCCCCO)C(NC(C)=O)C(OC(C)=O)C1O.

What is the InChIKey of [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate?

The InChIKey is WTOASYLAKDRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O10/c1-5-20(36-18(3)31)24-23(34)25(37-19(4)32)22(28-17(2)30)26(38-24)35-16-12-8-9-13-21(33)27-14-10-6-7-11-15-29/h20,22-26,29,34H,5-16H2,1-4H3,(H,27,33)(H,28,30).

What are the key properties of [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate?

[5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate has a molecular weight of 546.66 g/mol, XLogP of 1.10, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-2-(1-acetyloxypropyl)-3-hydroxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]oxan-4-yl] acetate is sourced from PubChem (CID 144742411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).