N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide

C80H149NO18 — CID 165316078

About N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide

N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide (PubChem CID 165316078) has the molecular formula C80H149NO18 and a molecular weight of 1413.06 g/mol. Its IUPAC name is N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide
• PubChem CID: 165316078
• Molecular Formula: C80H149NO18
• Molecular Weight: 1413.06 g/mol
• Exact Mass: 1412.08
• IUPAC Name: N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H149NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-35-37-39-41-43-45-47-49-51-53-55-57-64(85)63(81-68(86)58-56-54-52-50-48-46-44-42-40-38-36-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-94-78-74(92)71(89)76(66(60-83)96-78)99-80-75(93)72(90)77(67(61-84)97-80)98-79-73(91)70(88)69(87)65(59-82)95-79/h39,41,47,49,55,57,63-67,69-80,82-85,87-93H,3-38,40,42-46,48,50-54,56,58-62H2,1-2H3,(H,81,86)/b41-39+,49-47+,57-55+
• InChIKey: WLPHCCZCCMVWRY-ZNTFLXOTSA-N
• XLogP: 13.51
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 65
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.06
LogP ≤ 5	13.51
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-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide?

The IUPAC name of N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide (CID 165316078) is N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide.

What is the SMILES notation for N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide?

The canonical SMILES for N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide?

The InChIKey is WLPHCCZCCMVWRY-ZNTFLXOTSA-N. The full InChI is InChI=1S/C80H149NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-35-37-39-41-43-45-47-49-51-53-55-57-64(85)63(81-68(86)58-56-54-52-50-48-46-44-42-40-38-36-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-94-78-74(92)71(89)76(66(60-83)96-78)99-80-75(93)72(90)77(67(61-84)97-80)98-79-73(91)70(88)69(87)65(59-82)95-79/h39,41,47,49,55,57,63-67,69-80,82-85,87-93H,3-38,40,42-46,48,50-54,56,58-62H2,1-2H3,(H,81,86)/b41-39+,49-47+,57-55+.

What are the key properties of N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide?

N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide has a molecular weight of 1413.06 g/mol, XLogP of 13.51, 65 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-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-hydroxytetratriaconta-4,8,12-trien-2-yl]octacosanamide is sourced from PubChem (CID 165316078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).