(Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide

C75H141NO18 — CID 165326797

About (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide

(Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide (PubChem CID 165326797) has the molecular formula C75H141NO18 and a molecular weight of 1344.94 g/mol. Its IUPAC name is (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide
• PubChem CID: 165326797
• Molecular Formula: C75H141NO18
• Molecular Weight: 1344.94 g/mol
• Exact Mass: 1344.01
• IUPAC Name: (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H141NO18/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-59(80)58(76-63(81)53-51-49-47-45-43-41-39-37-34-22-20-18-16-14-12-10-8-6-4-2)57-89-73-69(87)66(84)71(61(55-78)91-73)94-75-70(88)67(85)72(62(56-79)92-75)93-74-68(86)65(83)64(82)60(54-77)90-74/h18,20,50,52,58-62,64-75,77-80,82-88H,3-17,19,21-49,51,53-57H2,1-2H3,(H,76,81)/b20-18-,52-50+
• InChIKey: YCGNFLPASDTXFG-IUPKKAORSA-N
• XLogP: 11.78
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 61
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.94
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide?

The IUPAC name of (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide (CID 165326797) is (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide.

What is the SMILES notation for (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide?

The canonical SMILES for (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide?

The InChIKey is YCGNFLPASDTXFG-IUPKKAORSA-N. The full InChI is InChI=1S/C75H141NO18/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-59(80)58(76-63(81)53-51-49-47-45-43-41-39-37-34-22-20-18-16-14-12-10-8-6-4-2)57-89-73-69(87)66(84)71(61(55-78)91-73)94-75-70(88)67(85)72(62(56-79)92-75)93-74-68(86)65(83)64(82)60(54-77)90-74/h18,20,50,52,58-62,64-75,77-80,82-88H,3-17,19,21-49,51,53-57H2,1-2H3,(H,76,81)/b20-18-,52-50+.

What are the key properties of (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide?

(Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide has a molecular weight of 1344.94 g/mol, XLogP of 11.78, 61 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]docos-13-enamide is sourced from PubChem (CID 165326797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).