[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate

C56H102N4O8 — CID 165341803

About [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate

[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (PubChem CID 165341803) has the molecular formula C56H102N4O8 and a molecular weight of 959.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
• PubChem CID: 165341803
• Molecular Formula: C56H102N4O8
• Molecular Weight: 959.45 g/mol
• Exact Mass: 958.77
• IUPAC Name: [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H102N4O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(61)65-46-48-52(67-50(62)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53(56(66-48)60-47-58-55(59-60)54(57)64)68-51(63)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,52-53,56H,4-46H2,1-3H3,(H2,57,64)/t48-,52-,53-,56-/m1/s1
• InChIKey: IJFHJMRVGYTJIA-MUWXFORHSA-N
• XLogP: 15.09
• TPSA: 161.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.45
LogP ≤ 5	15.09
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 [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (CID 165341803) is [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The InChIKey is IJFHJMRVGYTJIA-MUWXFORHSA-N. The full InChI is InChI=1S/C56H102N4O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(61)65-46-48-52(67-50(62)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53(56(66-48)60-47-58-55(59-60)54(57)64)68-51(63)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,52-53,56H,4-46H2,1-3H3,(H2,57,64)/t48-,52-,53-,56-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate has a molecular weight of 959.45 g/mol, XLogP of 15.09, 48 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 165341803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).