N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide

C73H139NO13 — CID 165228628

About N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide (PubChem CID 165228628) has the molecular formula C73H139NO13 and a molecular weight of 1238.91 g/mol. Its IUPAC name is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide
• PubChem CID: 165228628
• Molecular Formula: C73H139NO13
• Molecular Weight: 1238.91 g/mol
• Exact Mass: 1238.02
• IUPAC Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H139NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-65(78)74-61(62(77)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2)60-84-72-70(83)68(81)71(64(59-76)86-72)87-73-69(82)67(80)66(79)63(58-75)85-73/h46,48,54,56,61-64,66-73,75-77,79-83H,3-45,47,49-53,55,57-60H2,1-2H3,(H,74,78)/b48-46+,56-54+
• InChIKey: IIXUDTLMNAEMAB-UCNCTEDSSA-N
• XLogP: 15.52
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 62
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.91
LogP ≤ 5	15.52
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-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide?

The IUPAC name of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide (CID 165228628) is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide.

What is the SMILES notation for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide?

The canonical SMILES for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide is CCCCCCCCCC/C=C/CC/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-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide?

The InChIKey is IIXUDTLMNAEMAB-UCNCTEDSSA-N. The full InChI is InChI=1S/C73H139NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-65(78)74-61(62(77)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2)60-84-72-70(83)68(81)71(64(59-76)86-72)87-73-69(82)67(80)66(79)63(58-75)85-73/h46,48,54,56,61-64,66-73,75-77,79-83H,3-45,47,49-53,55,57-60H2,1-2H3,(H,74,78)/b48-46+,56-54+.

What are the key properties of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide has a molecular weight of 1238.91 g/mol, XLogP of 15.52, 62 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonadeca-4,8-dien-2-yl]dotetracontanamide is sourced from PubChem (CID 165228628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).