[(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate

C56H72O11 — CID 135014488

About [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate

[(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate (PubChem CID 135014488) has the molecular formula C56H72O11 and a molecular weight of 921.18 g/mol. Its IUPAC name is [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate
• PubChem CID: 135014488
• Molecular Formula: C56H72O11
• Molecular Weight: 921.18 g/mol
• Exact Mass: 920.51
• IUPAC Name: [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate
• SMILES: CCCCCC1CCCCCCCCCC(=O)OC2C(OC(=O)c3ccccc3)[C@H](OC3C(OCc4ccccc4)[C@H](OCc4ccccc4)C(C)O[C@H]3O1)OC(C)[C@H]2OCc1ccccc1
• InChI: InChI=1S/C56H72O11/c1-4-5-15-34-46-35-24-9-7-6-8-10-25-36-47(57)65-51-49(60-38-43-28-18-12-19-29-43)41(3)63-56(53(51)66-54(58)45-32-22-14-23-33-45)67-52-50(61-39-44-30-20-13-21-31-44)48(40(2)62-55(52)64-46)59-37-42-26-16-11-17-27-42/h11-14,16-23,26-33,40-41,46,48-53,55-56H,4-10,15,24-25,34-39H2,1-3H3/t40?,41?,46?,48-,49-,50?,51?,52?,53?,55+,56+/m1/s1
• InChIKey: MGLFHFZDKDTQEZ-LCTICCCMSA-N
• XLogP: 11.24
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.18
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate?

The IUPAC name of [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate (CID 135014488) is [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate.

What is the SMILES notation for [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate?

The canonical SMILES for [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate is CCCCCC1CCCCCCCCCC(=O)OC2C(OC(=O)c3ccccc3)[C@H](OC3C(OCc4ccccc4)[C@H](OCc4ccccc4)C(C)O[C@H]3O1)OC(C)[C@H]2OCc1ccccc1.

What is the InChIKey of [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate?

The InChIKey is MGLFHFZDKDTQEZ-LCTICCCMSA-N. The full InChI is InChI=1S/C56H72O11/c1-4-5-15-34-46-35-24-9-7-6-8-10-25-36-47(57)65-51-49(60-38-43-28-18-12-19-29-43)41(3)63-56(53(51)66-54(58)45-32-22-14-23-33-45)67-52-50(61-39-44-30-20-13-21-31-44)48(40(2)62-55(52)64-46)59-37-42-26-16-11-17-27-42/h11-14,16-23,26-33,40-41,46,48-53,55-56H,4-10,15,24-25,34-39H2,1-3H3/t40?,41?,46?,48-,49-,50?,51?,52?,53?,55+,56+/m1/s1.

What are the key properties of [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate?

[(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate has a molecular weight of 921.18 g/mol, XLogP of 11.24, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate is sourced from PubChem (CID 135014488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).