(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide

C71H137NO13 — CID 165240100

About (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide (PubChem CID 165240100) has the molecular formula C71H137NO13 and a molecular weight of 1212.87 g/mol. Its IUPAC name is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide
• PubChem CID: 165240100
• Molecular Formula: C71H137NO13
• Molecular Weight: 1212.87 g/mol
• Exact Mass: 1212.01
• IUPAC Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-63(76)72-59(58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71)60(75)54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,59-62,64-71,73-75,77-81H,3-20,22,24-58H2,1-2H3,(H,72,76)/b23-21-
• InChIKey: KCBONGFFLQZOJQ-LNVKXUELSA-N
• XLogP: 14.96
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 61
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.87
LogP ≤ 5	14.96
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-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide?

The IUPAC name of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide (CID 165240100) is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide.

What is the SMILES notation for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide?

The canonical SMILES for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide?

The InChIKey is KCBONGFFLQZOJQ-LNVKXUELSA-N. The full InChI is InChI=1S/C71H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-63(76)72-59(58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71)60(75)54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,59-62,64-71,73-75,77-81H,3-20,22,24-58H2,1-2H3,(H,72,76)/b23-21-.

What are the key properties of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide?

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide has a molecular weight of 1212.87 g/mol, XLogP of 14.96, 61 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosan-2-yl]dotriacont-21-enamide is sourced from PubChem (CID 165240100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).