[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C88H99NO21 — CID 162805911

About [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 162805911) has the molecular formula C88H99NO21 and a molecular weight of 1506.75 g/mol. Its IUPAC name is [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 162805911
• Molecular Formula: C88H99NO21
• Molecular Weight: 1506.75 g/mol
• Exact Mass: 1505.67
• IUPAC Name: [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: COC(=O)CCCCCCCCOC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(C)=O)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1NC(C)=O
• InChI: InChI=1S/C88H99NO21/c1-61(90)89-75-79(100-55-66-40-22-11-23-41-66)77(72(59-97-53-64-36-18-9-19-37-64)105-86(75)98-51-33-7-5-4-6-32-50-74(92)95-3)109-88-83(108-85(94)70-48-30-15-31-49-70)81(78(104-62(2)91)73(107-88)60-103-84(93)69-46-28-14-29-47-69)110-87-82(102-57-68-44-26-13-27-45-68)80(101-56-67-42-24-12-25-43-67)76(99-54-65-38-20-10-21-39-65)71(106-87)58-96-52-63-34-16-8-17-35-63/h8-31,34-49,71-73,75-83,86-88H,4-7,32-33,50-60H2,1-3H3,(H,89,90)
• InChIKey: NZWQYCCUGFQJNC-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 245.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.75
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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 [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 162805911) is [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is COC(=O)CCCCCCCCOC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(C)=O)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1NC(C)=O.

What is the InChIKey of [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is NZWQYCCUGFQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H99NO21/c1-61(90)89-75-79(100-55-66-40-22-11-23-41-66)77(72(59-97-53-64-36-18-9-19-37-64)105-86(75)98-51-33-7-5-4-6-32-50-74(92)95-3)109-88-83(108-85(94)70-48-30-15-31-49-70)81(78(104-62(2)91)73(107-88)60-103-84(93)69-46-28-14-29-47-69)110-87-82(102-57-68-44-26-13-27-45-68)80(101-56-67-42-24-12-25-43-67)76(99-54-65-38-20-10-21-39-65)71(106-87)58-96-52-63-34-16-8-17-35-63/h8-31,34-49,71-73,75-83,86-88H,4-7,32-33,50-60H2,1-3H3,(H,89,90).

What are the key properties of [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1506.75 g/mol, XLogP of 13.15, 41 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 162805911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).