benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate

C28H39NO13 — CID 171715768

About benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate

benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate (PubChem CID 171715768) has the molecular formula C28H39NO13 and a molecular weight of 597.61 g/mol. Its IUPAC name is benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate
• PubChem CID: 171715768
• Molecular Formula: C28H39NO13
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.24
• IUPAC Name: benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OCCOCCOCC(=O)OCc2ccccc2)OC[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H39NO13/c1-18(30)29-25-27(42-21(4)33)26(41-20(3)32)23(15-38-19(2)31)16-40-28(25)37-13-12-35-10-11-36-17-24(34)39-14-22-8-6-5-7-9-22/h5-9,23,25-28H,10-17H2,1-4H3,(H,29,30)/t23-,25+,26+,27+,28-/m0/s1
• InChIKey: MBQVHDSADBMVMU-PRYUHWNXSA-N
• XLogP: 0.68
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate?

The IUPAC name of benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate (CID 171715768) is benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate is CC(=O)N[C@H]1[C@@H](OCCOCCOCC(=O)OCc2ccccc2)OC[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate?

The InChIKey is MBQVHDSADBMVMU-PRYUHWNXSA-N. The full InChI is InChI=1S/C28H39NO13/c1-18(30)29-25-27(42-21(4)33)26(41-20(3)32)23(15-38-19(2)31)16-40-28(25)37-13-12-35-10-11-36-17-24(34)39-14-22-8-6-5-7-9-22/h5-9,23,25-28H,10-17H2,1-4H3,(H,29,30)/t23-,25+,26+,27+,28-/m0/s1.

What are the key properties of benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate?

benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate has a molecular weight of 597.61 g/mol, XLogP of 0.68, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]acetate is sourced from PubChem (CID 171715768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).