(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide

C69H131NO10 — CID 138120392

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide (PubChem CID 138120392) has the molecular formula C69H131NO10 and a molecular weight of 1134.80 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide
• PubChem CID: 138120392
• Molecular Formula: C69H131NO10
• Molecular Weight: 1134.80 g/mol
• Exact Mass: 1133.98
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H131NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-62(73)68(78)70-60(59-79-69-67(77)66(76)65(75)63(58-71)80-69)64(74)61(72)56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,40,42,48,50,60-67,69,71-77H,3-28,31-39,41,43-47,49,51-59H2,1-2H3,(H,70,78)/b30-29-,42-40+,50-48+
• InChIKey: AOKPNCIMEPYRJP-YEJCSGEMSA-N
• XLogP: 16.19
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 60
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.80
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide (CID 138120392) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide?

The InChIKey is AOKPNCIMEPYRJP-YEJCSGEMSA-N. The full InChI is InChI=1S/C69H131NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-62(73)68(78)70-60(59-79-69-67(77)66(76)65(75)63(58-71)80-69)64(74)61(72)56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,40,42,48,50,60-67,69,71-77H,3-28,31-39,41,43-47,49,51-59H2,1-2H3,(H,70,78)/b30-29-,42-40+,50-48+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide has a molecular weight of 1134.80 g/mol, XLogP of 16.19, 60 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-8,12-dien-2-yl]-2-hydroxytritriacont-18-enamide is sourced from PubChem (CID 138120392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).