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

C61H115NO10 — CID 138227328

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide (PubChem CID 138227328) has the molecular formula C61H115NO10 and a molecular weight of 1022.59 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide
• PubChem CID: 138227328
• Molecular Formula: C61H115NO10
• Molecular Weight: 1022.59 g/mol
• Exact Mass: 1021.85
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h25-26,32,34,40,42,52-59,61,63-69H,3-24,27-31,33,35-39,41,43-51H2,1-2H3,(H,62,70)/b26-25-,34-32+,42-40+
• InChIKey: OIJLQYSKYHYKOQ-DKRDNYABSA-N
• XLogP: 13.07
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.59
LogP ≤ 5	13.07
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]oxytricosa-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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide (CID 138227328) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-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]oxytricosa-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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide is CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

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

The InChIKey is OIJLQYSKYHYKOQ-DKRDNYABSA-N. The full InChI is InChI=1S/C61H115NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h25-26,32,34,40,42,52-59,61,63-69H,3-24,27-31,33,35-39,41,43-51H2,1-2H3,(H,62,70)/b26-25-,34-32+,42-40+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide has a molecular weight of 1022.59 g/mol, XLogP of 13.07, 52 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]oxytricosa-8,12-dien-2-yl]-2-hydroxydotriacont-17-enamide is sourced from PubChem (CID 138227328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).