N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide

C42H83NO9 — CID 175230606

About N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide

N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide (PubChem CID 175230606) has the molecular formula C42H83NO9 and a molecular weight of 746.12 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
• PubChem CID: 175230606
• Molecular Formula: C42H83NO9
• Molecular Weight: 746.12 g/mol
• Exact Mass: 745.61
• IUPAC Name: N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C42H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(46)43-34(33-51-42-41(50)40(49)39(48)36(32-44)52-42)38(47)35(45)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34?,35?,36-,38?,39+,40+,41-,42+/m1/s1
• InChIKey: LZIKXVCJCBFOPY-BZEWVIASSA-N
• XLogP: 7.36
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.12
LogP ≤ 5	7.36
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-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide (CID 175230606) is N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCCC.

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

The InChIKey is LZIKXVCJCBFOPY-BZEWVIASSA-N. The full InChI is InChI=1S/C42H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(46)43-34(33-51-42-41(50)40(49)39(48)36(32-44)52-42)38(47)35(45)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34?,35?,36-,38?,39+,40+,41-,42+/m1/s1.

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

N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide has a molecular weight of 746.12 g/mol, XLogP of 7.36, 36 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide is sourced from PubChem (CID 175230606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).