(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide

C48H91NO10 — CID 138222360

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide (PubChem CID 138222360) has the molecular formula C48H91NO10 and a molecular weight of 842.25 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide
• PubChem CID: 138222360
• Molecular Formula: C48H91NO10
• Molecular Weight: 842.25 g/mol
• Exact Mass: 841.66
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide
• SMILES: CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-40(51)43(53)39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)49-47(57)41(52)36-34-32-29-12-10-8-6-4-2/h28-30,32,39-46,48,50-56H,3-27,31,33-38H2,1-2H3,(H,49,57)/b30-28+,32-29-
• InChIKey: NSZQCAGULZIHQF-LHKJAQFISA-N
• XLogP: 8.23
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.25
LogP ≤ 5	8.23
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide (CID 138222360) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide is CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide?

The InChIKey is NSZQCAGULZIHQF-LHKJAQFISA-N. The full InChI is InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-40(51)43(53)39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)49-47(57)41(52)36-34-32-29-12-10-8-6-4-2/h28-30,32,39-46,48,50-56H,3-27,31,33-38H2,1-2H3,(H,49,57)/b30-28+,32-29-.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide has a molecular weight of 842.25 g/mol, XLogP of 8.23, 40 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxydodec-5-enamide is sourced from PubChem (CID 138222360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).