methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C51H91NO15 — CID 11051316

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11051316) has the molecular formula C51H91NO15 and a molecular weight of 958.28 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 11051316
• Molecular Formula: C51H91NO15
• Molecular Weight: 958.28 g/mol
• Exact Mass: 957.64
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCCCCCCCCCCCCCOC[C@H](CO[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H91NO15/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-60-36-44(61-34-32-30-28-26-24-22-20-18-16-14-12-10-2)37-63-51(50(58)59-8)35-45(64-41(5)55)47(52-39(3)53)49(67-51)48(66-43(7)57)46(65-42(6)56)38-62-40(4)54/h44-49H,9-38H2,1-8H3,(H,52,53)/t44-,45+,46-,47-,48-,49-,51-/m1/s1
• InChIKey: SRTWIORGOMXJAD-XTTQYVAYSA-N
• XLogP: 9.33
• TPSA: 197.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.28
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11051316) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCCCCCCCCCCCCCOC[C@H](CO[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1)OCCCCCCCCCCCCCC.

What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is SRTWIORGOMXJAD-XTTQYVAYSA-N. The full InChI is InChI=1S/C51H91NO15/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-60-36-44(61-34-32-30-28-26-24-22-20-18-16-14-12-10-2)37-63-51(50(58)59-8)35-45(64-41(5)55)47(52-39(3)53)49(67-51)48(66-43(7)57)46(65-42(6)56)38-62-40(4)54/h44-49H,9-38H2,1-8H3,(H,52,53)/t44-,45+,46-,47-,48-,49-,51-/m1/s1.

What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 958.28 g/mol, XLogP of 9.33, 41 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11051316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).