[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate

C54H67NO11 — CID 90936285

About [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 90936285) has the molecular formula C54H67NO11 and a molecular weight of 906.13 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 90936285
• Molecular Formula: C54H67NO11
• Molecular Weight: 906.13 g/mol
• Exact Mass: 905.47
• IUPAC Name: [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C54H67NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-46(56)55-38-39-61-54-49(66-53(60)44-35-26-19-27-36-44)48(65-52(59)43-33-24-18-25-34-43)47(64-51(58)42-31-22-17-23-32-42)45(63-54)40-62-50(57)41-29-20-16-21-30-41/h16-27,29-36,45,47-49,54H,2-15,28,37-40H2,1H3,(H,55,56)/t45-,47+,48+,49-,54?/m1/s1
• InChIKey: RHKVOFBNAWEHTF-ZBTOPPEMSA-N
• XLogP: 10.64
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.13
LogP ≤ 5	10.64
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,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate (CID 90936285) is [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCCCCC(=O)NCCOC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate?

The InChIKey is RHKVOFBNAWEHTF-ZBTOPPEMSA-N. The full InChI is InChI=1S/C54H67NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-46(56)55-38-39-61-54-49(66-53(60)44-35-26-19-27-36-44)48(65-52(59)43-33-24-18-25-34-43)47(64-51(58)42-31-22-17-23-32-42)45(63-54)40-62-50(57)41-29-20-16-21-30-41/h16-27,29-36,45,47-49,54H,2-15,28,37-40H2,1H3,(H,55,56)/t45-,47+,48+,49-,54?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 906.13 g/mol, XLogP of 10.64, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 90936285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).