N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide

C45H83NO8 — CID 164507896

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide (PubChem CID 164507896) has the molecular formula C45H83NO8 and a molecular weight of 766.16 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide
• PubChem CID: 164507896
• Molecular Formula: C45H83NO8
• Molecular Weight: 766.16 g/mol
• Exact Mass: 765.61
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC
• InChI: InChI=1S/C45H83NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-39(48)38(46-41(49)35-32-6-4-2)37-53-45-44(52)43(51)42(50)40(36-47)54-45/h24-25,28-29,33-34,38-40,42-45,47-48,50-52H,3-23,26-27,30-32,35-37H2,1-2H3,(H,46,49)/b25-24+,29-28+,34-33+
• InChIKey: ZUWCGDUWJHZGIR-CJGIODJLSA-N
• XLogP: 8.89
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.16
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide (CID 164507896) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide.

What is the SMILES notation for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide?

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide is CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC.

What is the InChIKey of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide?

The InChIKey is ZUWCGDUWJHZGIR-CJGIODJLSA-N. The full InChI is InChI=1S/C45H83NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-39(48)38(46-41(49)35-32-6-4-2)37-53-45-44(52)43(51)42(50)40(36-47)54-45/h24-25,28-29,33-34,38-40,42-45,47-48,50-52H,3-23,26-27,30-32,35-37H2,1-2H3,(H,46,49)/b25-24+,29-28+,34-33+.

What are the key properties of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide?

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide has a molecular weight of 766.16 g/mol, XLogP of 8.89, 36 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexanamide is sourced from PubChem (CID 164507896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).