2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide

C42H79NO9 — CID 10462735

About 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide

2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide (PubChem CID 10462735) has the molecular formula C42H79NO9 and a molecular weight of 742.09 g/mol. Its IUPAC name is 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide
• PubChem CID: 10462735
• Molecular Formula: C42H79NO9
• Molecular Weight: 742.09 g/mol
• Exact Mass: 741.58
• IUPAC Name: 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C(\C)CCCCCCCCC
• InChI: InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+
• InChIKey: JSPNNZKWADNWHI-YSHSQTKCSA-N
• XLogP: 6.91
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.09
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide?

The IUPAC name of 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide (CID 10462735) is 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide.

What is the SMILES notation for 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide?

The canonical SMILES for 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide is CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C(\C)CCCCCCCCC.

What is the InChIKey of 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide?

The InChIKey is JSPNNZKWADNWHI-YSHSQTKCSA-N. The full InChI is InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+.

What are the key properties of 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide?

2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide has a molecular weight of 742.09 g/mol, XLogP of 6.91, 33 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]heptadecanamide is sourced from PubChem (CID 10462735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).