N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide

C33H57NO10 — CID 70859364

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide (PubChem CID 70859364) has the molecular formula C33H57NO10 and a molecular weight of 627.82 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 70859364
• Molecular Formula: C33H57NO10
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.40
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide
• SMILES: CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C33H57NO10/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25(36)29(38)24(34-28(37)20-23-17-15-16-19-26(23)42-2)22-43-33-32(41)31(40)30(39)27(21-35)44-33/h15-17,19,24-25,27,29-33,35-36,38-41H,3-14,18,20-22H2,1-2H3,(H,34,37)
• InChIKey: IYLOIVIGNMPVMW-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide (CID 70859364) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide.

What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide?

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide is CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)Cc1ccccc1OC.

What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide?

The InChIKey is IYLOIVIGNMPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO10/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25(36)29(38)24(34-28(37)20-23-17-15-16-19-26(23)42-2)22-43-33-32(41)31(40)30(39)27(21-35)44-33/h15-17,19,24-25,27,29-33,35-36,38-41H,3-14,18,20-22H2,1-2H3,(H,34,37).

What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide?

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 627.82 g/mol, XLogP of 2.35, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 70859364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).