(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide

C85H163NO13 — CID 165228032

About (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide (PubChem CID 165228032) has the molecular formula C85H163NO13 and a molecular weight of 1407.23 g/mol. Its IUPAC name is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide
• PubChem CID: 165228032
• Molecular Formula: C85H163NO13
• Molecular Weight: 1407.23 g/mol
• Exact Mass: 1406.21
• IUPAC Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C85H163NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-77(90)86-73(72-96-84-82(95)80(93)83(76(71-88)98-84)99-85-81(94)79(92)78(91)75(70-87)97-85)74(89)68-66-64-62-60-58-56-54-52-50-48-46-44-42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,66,68,73-76,78-85,87-89,91-95H,3-20,22,24-65,67,69-72H2,1-2H3,(H,86,90)/b23-21-,68-66+
• InChIKey: IGLHKOSTUNPPJC-JJRYNTSWSA-N
• XLogP: 20.20
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 74
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.23
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide?

The IUPAC name of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide (CID 165228032) is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide.

What is the SMILES notation for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide?

The canonical SMILES for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide?

The InChIKey is IGLHKOSTUNPPJC-JJRYNTSWSA-N. The full InChI is InChI=1S/C85H163NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-77(90)86-73(72-96-84-82(95)80(93)83(76(71-88)98-84)99-85-81(94)79(92)78(91)75(70-87)97-85)74(89)68-66-64-62-60-58-56-54-52-50-48-46-44-42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,66,68,73-76,78-85,87-89,91-95H,3-20,22,24-65,67,69-72H2,1-2H3,(H,86,90)/b23-21-,68-66+.

What are the key properties of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide?

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide has a molecular weight of 1407.23 g/mol, XLogP of 20.20, 74 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytritriacont-4-en-2-yl]tetracont-29-enamide is sourced from PubChem (CID 165228032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).