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

C54H103NO10 — CID 138147344

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

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide (PubChem CID 138147344) has the molecular formula C54H103NO10 and a molecular weight of 926.41 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide
• PubChem CID: 138147344
• Molecular Formula: C54H103NO10
• Molecular Weight: 926.41 g/mol
• Exact Mass: 925.76
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(57)49(59)45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)55-53(63)47(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,33,35,45-52,54,56-62H,3-23,25,27-32,34,36-44H2,1-2H3,(H,55,63)/b26-24-,35-33+
• InChIKey: DTSPUXIKZBALGE-PHAJQYCVSA-N
• XLogP: 10.57
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.41
LogP ≤ 5	10.57
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]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide (CID 138147344) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide.

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

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCC.

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

The InChIKey is DTSPUXIKZBALGE-PHAJQYCVSA-N. The full InChI is InChI=1S/C54H103NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(57)49(59)45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)55-53(63)47(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,33,35,45-52,54,56-62H,3-23,25,27-32,34,36-44H2,1-2H3,(H,55,63)/b26-24-,35-33+.

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

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide has a molecular weight of 926.41 g/mol, XLogP of 10.57, 46 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]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide is sourced from PubChem (CID 138147344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).