(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide

C69H133NO10 — CID 138206373

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide (PubChem CID 138206373) has the molecular formula C69H133NO10 and a molecular weight of 1136.82 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide
• PubChem CID: 138206373
• Molecular Formula: C69H133NO10
• Molecular Weight: 1136.82 g/mol
• Exact Mass: 1135.99
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide
• SMILES: CCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H133NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-62(73)68(78)70-60(59-79-69-67(77)66(76)65(75)63(58-71)80-69)64(74)61(72)56-54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h29-30,48,50,60-67,69,71-77H,3-28,31-47,49,51-59H2,1-2H3,(H,70,78)/b30-29-,50-48+
• InChIKey: LVBAJYNPXKKAIS-ZNUBYNQHSA-N
• XLogP: 16.42
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.82
LogP ≤ 5	16.42
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]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide (CID 138206373) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide is CCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide?

The InChIKey is LVBAJYNPXKKAIS-ZNUBYNQHSA-N. The full InChI is InChI=1S/C69H133NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-62(73)68(78)70-60(59-79-69-67(77)66(76)65(75)63(58-71)80-69)64(74)61(72)56-54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h29-30,48,50,60-67,69,71-77H,3-28,31-47,49,51-59H2,1-2H3,(H,70,78)/b30-29-,50-48+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide has a molecular weight of 1136.82 g/mol, XLogP of 16.42, 61 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]oxytricos-8-en-2-yl]-2-hydroxytetracont-21-enamide is sourced from PubChem (CID 138206373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).