(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide

C47H89NO10 — CID 138286902

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide (PubChem CID 138286902) has the molecular formula C47H89NO10 and a molecular weight of 828.23 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide
• PubChem CID: 138286902
• Molecular Formula: C47H89NO10
• Molecular Weight: 828.23 g/mol
• Exact Mass: 827.65
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C47H89NO10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,26,28,38-45,47,49-55H,3-20,22,24-25,27,29-37H2,1-2H3,(H,48,56)/b23-21-,28-26+
• InChIKey: WEGLCZGKGDZYDY-MKOVGJCLSA-N
• XLogP: 7.84
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.23
LogP ≤ 5	7.84
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]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide (CID 138286902) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide is CCCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide?

The InChIKey is WEGLCZGKGDZYDY-MKOVGJCLSA-N. The full InChI is InChI=1S/C47H89NO10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,26,28,38-45,47,49-55H,3-20,22,24-25,27,29-37H2,1-2H3,(H,48,56)/b23-21-,28-26+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide has a molecular weight of 828.23 g/mol, XLogP of 7.84, 39 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]oxyicos-8-en-2-yl]-2-hydroxyhenicos-9-enamide is sourced from PubChem (CID 138286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).