N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide

C56H105NO18 — CID 165254504

About N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide (PubChem CID 165254504) has the molecular formula C56H105NO18 and a molecular weight of 1080.44 g/mol. Its IUPAC name is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide
• PubChem CID: 165254504
• Molecular Formula: C56H105NO18
• Molecular Weight: 1080.44 g/mol
• Exact Mass: 1079.73
• IUPAC Name: N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCC
• InChI: InChI=1S/C56H105NO18/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-40(61)39(57-44(62)34-31-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h32-33,39-43,45-56,58-61,63-69H,3-31,34-38H2,1-2H3,(H,57,62)/b33-32+
• InChIKey: MHIXBXJFZNZIBO-ULIFNZDWSA-N
• XLogP: 4.60
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide?

The IUPAC name of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide (CID 165254504) is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide.

What is the SMILES notation for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide?

The canonical SMILES for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCC.

What is the InChIKey of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide?

The InChIKey is MHIXBXJFZNZIBO-ULIFNZDWSA-N. The full InChI is InChI=1S/C56H105NO18/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-40(61)39(57-44(62)34-31-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h32-33,39-43,45-56,58-61,63-69H,3-31,34-38H2,1-2H3,(H,57,62)/b33-32+.

What are the key properties of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide?

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide has a molecular weight of 1080.44 g/mol, XLogP of 4.60, 43 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriacont-4-en-2-yl]hexanamide is sourced from PubChem (CID 165254504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).