N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide

C76H147NO13 — CID 165239393

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide (PubChem CID 165239393) has the molecular formula C76H147NO13 and a molecular weight of 1283.01 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide
• PubChem CID: 165239393
• Molecular Formula: C76H147NO13
• Molecular Weight: 1283.01 g/mol
• Exact Mass: 1282.09
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H147NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-68(81)77-64(65(80)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2)63-87-75-73(86)71(84)74(67(62-79)89-75)90-76-72(85)70(83)69(82)66(61-78)88-76/h57,59,64-67,69-76,78-80,82-86H,3-56,58,60-63H2,1-2H3,(H,77,81)/b59-57+
• InChIKey: JZJFISAFPOSAMM-XYXIPEAESA-N
• XLogP: 16.91
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 66
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.01
LogP ≤ 5	16.91
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 N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide (CID 165239393) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide.

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

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide is CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JZJFISAFPOSAMM-XYXIPEAESA-N. The full InChI is InChI=1S/C76H147NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-68(81)77-64(65(80)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2)63-87-75-73(86)71(84)74(67(62-79)89-75)90-76-72(85)70(83)69(82)66(61-78)88-76/h57,59,64-67,69-76,78-80,82-86H,3-56,58,60-63H2,1-2H3,(H,77,81)/b59-57+.

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

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide has a molecular weight of 1283.01 g/mol, XLogP of 16.91, 66 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocos-4-en-2-yl]dotetracontanamide is sourced from PubChem (CID 165239393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).