(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide

C67H127NO10 — CID 138238801

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide (PubChem CID 138238801) has the molecular formula C67H127NO10 and a molecular weight of 1106.75 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide
• PubChem CID: 138238801
• Molecular Formula: C67H127NO10
• Molecular Weight: 1106.75 g/mol
• Exact Mass: 1105.95
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H127NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-60(71)66(76)68-58(57-77-67-65(75)64(74)63(73)61(56-69)78-67)62(72)59(70)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,38,40,46,48,58-65,67,69-75H,3-27,30-37,39,41-45,47,49-57H2,1-2H3,(H,68,76)/b29-28-,40-38+,48-46+
• InChIKey: PRRYFCQBCOPDJY-IYGBQGHQSA-N
• XLogP: 15.41
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.75
LogP ≤ 5	15.41
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]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide (CID 138238801) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide?

The InChIKey is PRRYFCQBCOPDJY-IYGBQGHQSA-N. The full InChI is InChI=1S/C67H127NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-60(71)66(76)68-58(57-77-67-65(75)64(74)63(73)61(56-69)78-67)62(72)59(70)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,38,40,46,48,58-65,67,69-75H,3-27,30-37,39,41-45,47,49-57H2,1-2H3,(H,68,76)/b29-28-,40-38+,48-46+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide has a molecular weight of 1106.75 g/mol, XLogP of 15.41, 58 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]oxynonacosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide is sourced from PubChem (CID 138238801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).