N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide

C42H83NO9 — CID 163112618

About N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide

N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide (PubChem CID 163112618) has the molecular formula C42H83NO9 and a molecular weight of 746.12 g/mol. Its IUPAC name is N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide
• PubChem CID: 163112618
• Molecular Formula: C42H83NO9
• Molecular Weight: 746.12 g/mol
• Exact Mass: 745.61
• IUPAC Name: N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C42H83NO9/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(46)43-34(32-51-42-41(50)40(49)39(48)36(31-44)52-42)38(47)35(45)29-26-23-20-18-17-19-22-25-28-33(3)5-2/h33-36,38-42,44-45,47-50H,4-32H2,1-3H3,(H,43,46)
• InChIKey: QHTSREBIITZHHC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.12
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide?

The IUPAC name of N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide (CID 163112618) is N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide.

What is the SMILES notation for N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide?

The canonical SMILES for N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCC(C)CC.

What is the InChIKey of N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide?

The InChIKey is QHTSREBIITZHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO9/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(46)43-34(32-51-42-41(50)40(49)39(48)36(31-44)52-42)38(47)35(45)29-26-23-20-18-17-19-22-25-28-33(3)5-2/h33-36,38-42,44-45,47-50H,4-32H2,1-3H3,(H,43,46).

What are the key properties of N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide?

N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide has a molecular weight of 746.12 g/mol, XLogP of 7.22, 35 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]octadecanamide is sourced from PubChem (CID 163112618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).