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-hydroxyheptacos-4-en-2-yl]dotetracontanamide

C87H167NO18 — CID 165309020

About 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide

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-hydroxyheptacos-4-en-2-yl]dotetracontanamide (PubChem CID 165309020) has the molecular formula C87H167NO18 and a molecular weight of 1515.28 g/mol. Its IUPAC name is 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide.

Molecular Properties

• Compound Name: 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide
• PubChem CID: 165309020
• Molecular Formula: C87H167NO18
• Molecular Weight: 1515.28 g/mol
• Exact Mass: 1514.22
• IUPAC Name: 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C87H167NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-75(93)88-70(71(92)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2)69-101-85-81(99)78(96)83(73(67-90)103-85)106-87-82(100)79(97)84(74(68-91)104-87)105-86-80(98)77(95)76(94)72(66-89)102-86/h62,64,70-74,76-87,89-92,94-100H,3-61,63,65-69H2,1-2H3,(H,88,93)/b64-62+
• InChIKey: VJCZHARSCZFOAC-XQZLZKBSSA-N
• XLogP: 16.69
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 74
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.28
LogP ≤ 5	16.69
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 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide?

The IUPAC name of 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide (CID 165309020) is 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide.

What is the SMILES notation for 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide?

The canonical SMILES for 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide is CCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide?

The InChIKey is VJCZHARSCZFOAC-XQZLZKBSSA-N. The full InChI is InChI=1S/C87H167NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-75(93)88-70(71(92)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2)69-101-85-81(99)78(96)83(73(67-90)103-85)106-87-82(100)79(97)84(74(68-91)104-87)105-86-80(98)77(95)76(94)72(66-89)102-86/h62,64,70-74,76-87,89-92,94-100H,3-61,63,65-69H2,1-2H3,(H,88,93)/b64-62+.

What are the key properties of 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide?

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-hydroxyheptacos-4-en-2-yl]dotetracontanamide has a molecular weight of 1515.28 g/mol, XLogP of 16.69, 74 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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-hydroxyheptacos-4-en-2-yl]dotetracontanamide is sourced from PubChem (CID 165309020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).