(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide

C80H153NO13 — CID 165286511

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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide (PubChem CID 165286511) has the molecular formula C80H153NO13 and a molecular weight of 1337.10 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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide
• PubChem CID: 165286511
• Molecular Formula: C80H153NO13
• Molecular Weight: 1337.10 g/mol
• Exact Mass: 1336.13
• 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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H153NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-69(84)68(67-91-79-77(90)75(88)78(71(66-83)93-79)94-80-76(89)74(87)73(86)70(65-82)92-80)81-72(85)64-62-60-58-56-54-52-50-48-46-44-42-40-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,61,63,68-71,73-80,82-84,86-90H,3-21,23,25-60,62,64-67H2,1-2H3,(H,81,85)/b24-22-,63-61+
• InChIKey: REKRJXGTEAWBCC-CMDDSNPXSA-N
• XLogP: 18.25
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 69
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1337.10
LogP ≤ 5	18.25
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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide (CID 165286511) 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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide?

The InChIKey is REKRJXGTEAWBCC-CMDDSNPXSA-N. The full InChI is InChI=1S/C80H153NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-69(84)68(67-91-79-77(90)75(88)78(71(66-83)93-79)94-80-76(89)74(87)73(86)70(65-82)92-80)81-72(85)64-62-60-58-56-54-52-50-48-46-44-42-40-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,61,63,68-71,73-80,82-84,86-90H,3-21,23,25-60,62,64-67H2,1-2H3,(H,81,85)/b24-22-,63-61+.

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-hydroxyoctatriacont-4-en-2-yl]triacont-19-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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide has a molecular weight of 1337.10 g/mol, XLogP of 18.25, 69 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-hydroxyoctatriacont-4-en-2-yl]triacont-19-enamide is sourced from PubChem (CID 165286511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).