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

C46H87NO10 — CID 138270929

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

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide (PubChem CID 138270929) has the molecular formula C46H87NO10 and a molecular weight of 814.20 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide
• PubChem CID: 138270929
• Molecular Formula: C46H87NO10
• Molecular Weight: 814.20 g/mol
• Exact Mass: 813.63
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide
• SMILES: CCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C46H87NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-12-10-8-6-4-2/h20-21,25,27,37-44,46,48-54H,3-19,22-24,26,28-36H2,1-2H3,(H,47,55)/b21-20-,27-25+
• InChIKey: UGUGPPLCPIXHHA-RWFKXNSBSA-N
• XLogP: 7.45
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.20
LogP ≤ 5	7.45
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]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide (CID 138270929) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide.

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

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide is CCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide?

The InChIKey is UGUGPPLCPIXHHA-RWFKXNSBSA-N. The full InChI is InChI=1S/C46H87NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-12-10-8-6-4-2/h20-21,25,27,37-44,46,48-54H,3-19,22-24,26,28-36H2,1-2H3,(H,47,55)/b21-20-,27-25+.

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

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide has a molecular weight of 814.20 g/mol, XLogP of 7.45, 38 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]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide is sourced from PubChem (CID 138270929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).