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

C67H129NO13 — CID 165236564

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

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]octadecanamide (PubChem CID 165236564) has the molecular formula C67H129NO13 and a molecular weight of 1156.76 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-hydroxyheptatriacont-4-en-2-yl]octadecanamide.

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide
• PubChem CID: 165236564
• Molecular Formula: C67H129NO13
• Molecular Weight: 1156.76 g/mol
• Exact Mass: 1155.95
• 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-hydroxyheptatriacont-4-en-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H129NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-56(71)55(68-59(72)51-49-47-45-43-41-39-36-18-16-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67/h48,50,55-58,60-67,69-71,73-77H,3-47,49,51-54H2,1-2H3,(H,68,72)/b50-48+
• InChIKey: JOFTXILKTYNMHM-ZFBWPEOOSA-N
• XLogP: 13.40
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.76
LogP ≤ 5	13.40
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-hydroxyheptatriacont-4-en-2-yl]octadecanamide?

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide (CID 165236564) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]octadecanamide.

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide?

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide?

The InChIKey is JOFTXILKTYNMHM-ZFBWPEOOSA-N. The full InChI is InChI=1S/C67H129NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-56(71)55(68-59(72)51-49-47-45-43-41-39-36-18-16-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67/h48,50,55-58,60-67,69-71,73-77H,3-47,49,51-54H2,1-2H3,(H,68,72)/b50-48+.

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-hydroxyheptatriacont-4-en-2-yl]octadecanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]octadecanamide has a molecular weight of 1156.76 g/mol, XLogP of 13.40, 57 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-hydroxyheptatriacont-4-en-2-yl]octadecanamide is sourced from PubChem (CID 165236564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).