N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide

C49H89NO13 — CID 165334886

About N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide

N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide (PubChem CID 165334886) has the molecular formula C49H89NO13 and a molecular weight of 900.24 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide
• PubChem CID: 165334886
• Molecular Formula: C49H89NO13
• Molecular Weight: 900.24 g/mol
• Exact Mass: 899.63
• IUPAC Name: N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCC
• InChI: InChI=1S/C49H89NO13/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-38(53)37(50-41(54)33-30-6-4-2)36-60-48-46(59)44(57)47(40(35-52)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h22-23,26-27,31-32,37-40,42-49,51-53,55-59H,3-21,24-25,28-30,33-36H2,1-2H3,(H,50,54)/b23-22+,27-26+,32-31+
• InChIKey: ZIKDJLYBHSXKPM-LFRBRIETSA-N
• XLogP: 5.93
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.24
LogP ≤ 5	5.93
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,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide?

The IUPAC name of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide (CID 165334886) is N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide?

The canonical SMILES for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide is CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide?

The InChIKey is ZIKDJLYBHSXKPM-LFRBRIETSA-N. The full InChI is InChI=1S/C49H89NO13/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-38(53)37(50-41(54)33-30-6-4-2)36-60-48-46(59)44(57)47(40(35-52)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h22-23,26-27,31-32,37-40,42-49,51-53,55-59H,3-21,24-25,28-30,33-36H2,1-2H3,(H,50,54)/b23-22+,27-26+,32-31+.

What are the key properties of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide?

N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide has a molecular weight of 900.24 g/mol, XLogP of 5.93, 37 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8,12-trien-2-yl]hexanamide is sourced from PubChem (CID 165334886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).