ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate

C25H41NO11 — CID 70583222

About ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate

ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 70583222) has the molecular formula C25H41NO11 and a molecular weight of 531.60 g/mol. Its IUPAC name is ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 70583222
• Molecular Formula: C25H41NO11
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.27
• IUPAC Name: ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
• SMILES: CCOC(=O)CCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C25H41NO11/c1-6-32-21(31)13-11-9-7-8-10-12-14-33-25-22(26-16(2)27)24(36-19(5)30)23(35-18(4)29)20(37-25)15-34-17(3)28/h20,22-25H,6-15H2,1-5H3,(H,26,27)/t20-,22+,23-,24-,25+/m1/s1
• InChIKey: KNUZHHXOEGTEBZ-DYRSJPJJSA-N
• XLogP: 1.95
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate (CID 70583222) is ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate is CCOC(=O)CCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O.

What is the InChIKey of ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is KNUZHHXOEGTEBZ-DYRSJPJJSA-N. The full InChI is InChI=1S/C25H41NO11/c1-6-32-21(31)13-11-9-7-8-10-12-14-33-25-22(26-16(2)27)24(36-19(5)30)23(35-18(4)29)20(37-25)15-34-17(3)28/h20,22-25H,6-15H2,1-5H3,(H,26,27)/t20-,22+,23-,24-,25+/m1/s1.

What are the key properties of ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate?

ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 531.60 g/mol, XLogP of 1.95, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 70583222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).