[5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C48H66N2O11 — CID 161208274

About [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 161208274) has the molecular formula C48H66N2O11 and a molecular weight of 847.06 g/mol. Its IUPAC name is [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 161208274
• Molecular Formula: C48H66N2O11
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.47
• IUPAC Name: [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OCCN(CCO)C(=O)CCCCC(=O)CCCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H66N2O11/c1-34-35(2)46(49-36(3)52)47(61-44(34)33-59-37(4)53)58-31-14-8-11-17-41(54)18-12-13-19-45(55)50(28-30-51)29-32-60-48(38-15-9-7-10-16-38,39-20-24-42(56-5)25-21-39)40-22-26-43(57-6)27-23-40/h7,9-10,15-16,20-27,34-35,44,46-47,51H,8,11-14,17-19,28-33H2,1-6H3,(H,49,52)
• InChIKey: ZMRGDNOHPQFYNR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	6.60
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-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 161208274) is [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate is COc1ccc(C(OCCN(CCO)C(=O)CCCCC(=O)CCCCCOC2OC(COC(C)=O)C(C)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is ZMRGDNOHPQFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N2O11/c1-34-35(2)46(49-36(3)52)47(61-44(34)33-59-37(4)53)58-31-14-8-11-17-41(54)18-12-13-19-45(55)50(28-30-51)29-32-60-48(38-15-9-7-10-16-38,39-20-24-42(56-5)25-21-39)40-22-26-43(57-6)27-23-40/h7,9-10,15-16,20-27,34-35,44,46-47,51H,8,11-14,17-19,28-33H2,1-6H3,(H,49,52).

What are the key properties of [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 847.06 g/mol, XLogP of 6.60, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 161208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).