(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide

C58H109NO10 — CID 138286281

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide (PubChem CID 138286281) has the molecular formula C58H109NO10 and a molecular weight of 980.51 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide
• PubChem CID: 138286281
• Molecular Formula: C58H109NO10
• Molecular Weight: 980.51 g/mol
• Exact Mass: 979.81
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide
• SMILES: CCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C58H109NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(61)53(63)49(48-68-58-56(66)55(65)54(64)52(47-60)69-58)59-57(67)51(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31,37,39,49-56,58,60-66H,3-27,32-36,38,40-48H2,1-2H3,(H,59,67)/b30-28-,31-29+,39-37+
• InChIKey: WCGROFODMKRMQT-BSJUMJKCSA-N
• XLogP: 11.90
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.51
LogP ≤ 5	11.90
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]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide (CID 138286281) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide is CCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/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]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide?

The InChIKey is WCGROFODMKRMQT-BSJUMJKCSA-N. The full InChI is InChI=1S/C58H109NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(61)53(63)49(48-68-58-56(66)55(65)54(64)52(47-60)69-58)59-57(67)51(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31,37,39,49-56,58,60-66H,3-27,32-36,38,40-48H2,1-2H3,(H,59,67)/b30-28-,31-29+,39-37+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide has a molecular weight of 980.51 g/mol, XLogP of 11.90, 49 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]oxyheptacosa-8,12-dien-2-yl]-2-hydroxypentacos-11-enamide is sourced from PubChem (CID 138286281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).