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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide

C39H67NO18 — CID 165326537

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-hydroxyoctadeca-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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide (PubChem CID 165326537) has the molecular formula C39H67NO18 and a molecular weight of 837.95 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-hydroxyoctadeca-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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide
• PubChem CID: 165326537
• Molecular Formula: C39H67NO18
• Molecular Weight: 837.95 g/mol
• Exact Mass: 837.44
• 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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide
• SMILES: CCCCC/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/C39H67NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23(44)22(40-27(45)4-2)21-53-37-33(51)30(48)35(25(19-42)55-37)58-39-34(52)31(49)36(26(20-43)56-39)57-38-32(50)29(47)28(46)24(18-41)54-38/h8-9,12-13,16-17,22-26,28-39,41-44,46-52H,3-7,10-11,14-15,18-21H2,1-2H3,(H,40,45)/b9-8+,13-12+,17-16+
• InChIKey: YBEPZIAOJXOMHT-BDZHJYROSA-N
• XLogP: -2.48
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.95
LogP ≤ 5	-2.48
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-hydroxyoctadeca-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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide (CID 165326537) 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-hydroxyoctadeca-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-hydroxyoctadeca-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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide is CCCCC/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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide?

The InChIKey is YBEPZIAOJXOMHT-BDZHJYROSA-N. The full InChI is InChI=1S/C39H67NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23(44)22(40-27(45)4-2)21-53-37-33(51)30(48)35(25(19-42)55-37)58-39-34(52)31(49)36(26(20-43)56-39)57-38-32(50)29(47)28(46)24(18-41)54-38/h8-9,12-13,16-17,22-26,28-39,41-44,46-52H,3-7,10-11,14-15,18-21H2,1-2H3,(H,40,45)/b9-8+,13-12+,17-16+.

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-hydroxyoctadeca-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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide has a molecular weight of 837.95 g/mol, XLogP of -2.48, 24 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-hydroxyoctadeca-4,8,12-trien-2-yl]propanamide is sourced from PubChem (CID 165326537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).