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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide

C45H81NO13 — CID 165319477

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide (PubChem CID 165319477) has the molecular formula C45H81NO13 and a molecular weight of 844.14 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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide.

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide
• PubChem CID: 165319477
• Molecular Formula: C45H81NO13
• Molecular Weight: 844.14 g/mol
• Exact Mass: 843.57
• 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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide
• SMILES: CC/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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H81NO13/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(50)46-33(34(49)28-26-24-22-20-14-12-10-8-6-4-2)32-56-44-42(55)40(53)43(36(31-48)58-44)59-45-41(54)39(52)38(51)35(30-47)57-45/h6,8,14,20,26,28,33-36,38-45,47-49,51-55H,3-5,7,9-13,15-19,21-25,27,29-32H2,1-2H3,(H,46,50)/b8-6+,20-14+,28-26+
• InChIKey: WZDANPKOBYDAQF-WIYWBKEWSA-N
• XLogP: 4.37
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.14
LogP ≤ 5	4.37
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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide (CID 165319477) 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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide.

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide is CC/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)CCCCCCCCCCCCCCCCC.

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide?

The InChIKey is WZDANPKOBYDAQF-WIYWBKEWSA-N. The full InChI is InChI=1S/C45H81NO13/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(50)46-33(34(49)28-26-24-22-20-14-12-10-8-6-4-2)32-56-44-42(55)40(53)43(36(31-48)58-44)59-45-41(54)39(52)38(51)35(30-47)57-45/h6,8,14,20,26,28,33-36,38-45,47-49,51-55H,3-5,7,9-13,15-19,21-25,27,29-32H2,1-2H3,(H,46,50)/b8-6+,20-14+,28-26+.

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide has a molecular weight of 844.14 g/mol, XLogP of 4.37, 33 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-hydroxypentadeca-4,8,12-trien-2-yl]octadecanamide is sourced from PubChem (CID 165319477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).