N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide

C49H87NO18 — CID 165253933

About N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide

N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide (PubChem CID 165253933) has the molecular formula C49H87NO18 and a molecular weight of 978.22 g/mol. Its IUPAC name is N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide
• PubChem CID: 165253933
• Molecular Formula: C49H87NO18
• Molecular Weight: 978.22 g/mol
• Exact Mass: 977.59
• IUPAC Name: N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/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)CC
• InChI: InChI=1S/C49H87NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(54)32(50-37(55)4-2)31-63-47-43(61)40(58)45(35(29-52)65-47)68-49-44(62)41(59)46(36(30-53)66-49)67-48-42(60)39(57)38(56)34(28-51)64-48/h18-19,22-23,26-27,32-36,38-49,51-54,56-62H,3-17,20-21,24-25,28-31H2,1-2H3,(H,50,55)/b19-18+,23-22+,27-26+
• InChIKey: MFCRPVLIVQWCIE-CFIPLFDXSA-N
• XLogP: 1.42
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.22
LogP ≤ 5	1.42
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-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide?

The IUPAC name of N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide (CID 165253933) is N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide.

What is the SMILES notation for N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide?

The canonical SMILES for N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/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)CC.

What is the InChIKey of N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide?

The InChIKey is MFCRPVLIVQWCIE-CFIPLFDXSA-N. The full InChI is InChI=1S/C49H87NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(54)32(50-37(55)4-2)31-63-47-43(61)40(58)45(35(29-52)65-47)68-49-44(62)41(59)46(36(30-53)66-49)67-48-42(60)39(57)38(56)34(28-51)64-48/h18-19,22-23,26-27,32-36,38-49,51-54,56-62H,3-17,20-21,24-25,28-31H2,1-2H3,(H,50,55)/b19-18+,23-22+,27-26+.

What are the key properties of N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide?

N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide has a molecular weight of 978.22 g/mol, XLogP of 1.42, 34 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]propanamide is sourced from PubChem (CID 165253933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).