[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

C45H45NO11 — CID 164788381

About [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 164788381) has the molecular formula C45H45NO11 and a molecular weight of 775.85 g/mol. Its IUPAC name is [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 164788381
• Molecular Formula: C45H45NO11
• Molecular Weight: 775.85 g/mol
• Exact Mass: 775.30
• IUPAC Name: [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: COc1ccc(C(OCCOC2OC(CO)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H45NO11/c1-30(48)46-39-41(57-43(50)32-15-9-5-10-16-32)40(56-42(49)31-13-7-4-8-14-31)38(29-47)55-44(39)53-27-28-54-45(33-17-11-6-12-18-33,34-19-23-36(51-2)24-20-34)35-21-25-37(52-3)26-22-35/h4-26,38-41,44,47H,27-29H2,1-3H3,(H,46,48)
• InChIKey: JQKVAKPNHXQEKT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 148.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.85
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 164788381) is [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate is COc1ccc(C(OCCOC2OC(CO)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is JQKVAKPNHXQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45NO11/c1-30(48)46-39-41(57-43(50)32-15-9-5-10-16-32)40(56-42(49)31-13-7-4-8-14-31)38(29-47)55-44(39)53-27-28-54-45(33-17-11-6-12-18-33,34-19-23-36(51-2)24-20-34)35-21-25-37(52-3)26-22-35/h4-26,38-41,44,47H,27-29H2,1-3H3,(H,46,48).

What are the key properties of [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate?

[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 775.85 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 164788381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).