9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid

C79H80O25 — CID 90392181

About 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid

9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid (PubChem CID 90392181) has the molecular formula C79H80O25 and a molecular weight of 1429.48 g/mol. Its IUPAC name is 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid.

Molecular Properties

• Compound Name: 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
• PubChem CID: 90392181
• Molecular Formula: C79H80O25
• Molecular Weight: 1429.48 g/mol
• Exact Mass: 1428.50
• IUPAC Name: 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
• SMILES: CC(=O)OC1C(OCCCCCCCCC(=O)O)OC(COC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(C)C2OC(=O)c2ccccc2)C(O)C1OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C79H80O25/c1-49-63(99-72(86)53-34-18-9-19-35-53)59(47-92-70(84)51-30-14-7-15-31-51)97-77(64(49)100-73(87)54-36-20-10-21-37-54)94-46-58-62(83)66(68(95-50(2)80)78(96-58)91-45-29-6-4-3-5-28-44-61(81)82)104-79-69(103-76(90)57-42-26-13-27-43-57)67(102-75(89)56-40-24-12-25-41-56)65(101-74(88)55-38-22-11-23-39-55)60(98-79)48-93-71(85)52-32-16-8-17-33-52/h7-27,30-43,49,58-60,62-69,77-79,83H,3-6,28-29,44-48H2,1-2H3,(H,81,82)
• InChIKey: QFNLDBPKKDPFLD-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 323.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.48
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid?

The IUPAC name of 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid (CID 90392181) is 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid.

What is the SMILES notation for 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid?

The canonical SMILES for 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid is CC(=O)OC1C(OCCCCCCCCC(=O)O)OC(COC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(C)C2OC(=O)c2ccccc2)C(O)C1OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid?

The InChIKey is QFNLDBPKKDPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80O25/c1-49-63(99-72(86)53-34-18-9-19-35-53)59(47-92-70(84)51-30-14-7-15-31-51)97-77(64(49)100-73(87)54-36-20-10-21-37-54)94-46-58-62(83)66(68(95-50(2)80)78(96-58)91-45-29-6-4-3-5-28-44-61(81)82)104-79-69(103-76(90)57-42-26-13-27-43-57)67(102-75(89)56-40-24-12-25-41-56)65(101-74(88)55-38-22-11-23-39-55)60(98-79)48-93-71(85)52-32-16-8-17-33-52/h7-27,30-43,49,58-60,62-69,77-79,83H,3-6,28-29,44-48H2,1-2H3,(H,81,82).

What are the key properties of 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid?

9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid has a molecular weight of 1429.48 g/mol, XLogP of 10.17, 32 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid is sourced from PubChem (CID 90392181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).