N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide

C59H117NO10 — CID 138279339

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide (PubChem CID 138279339) has the molecular formula C59H117NO10 and a molecular weight of 1000.58 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide
• PubChem CID: 138279339
• Molecular Formula: C59H117NO10
• Molecular Weight: 1000.58 g/mol
• Exact Mass: 999.87
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H117NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h50-57,59,61-67H,3-49H2,1-2H3,(H,60,68)
• InChIKey: VGUARVKQWBZEQV-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.58
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	8
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]oxydocosan-2-yl]-2-hydroxyhentriacontanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide (CID 138279339) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is VGUARVKQWBZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H117NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h50-57,59,61-67H,3-49H2,1-2H3,(H,60,68).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide has a molecular weight of 1000.58 g/mol, XLogP of 12.96, 53 rotatable bonds, 8 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]oxydocosan-2-yl]-2-hydroxyhentriacontanamide is sourced from PubChem (CID 138279339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).