N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide

C40H78N2O9 — CID 170682744

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide (PubChem CID 170682744) has the molecular formula C40H78N2O9 and a molecular weight of 731.07 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide
• PubChem CID: 170682744
• Molecular Formula: C40H78N2O9
• Molecular Weight: 731.07 g/mol
• Exact Mass: 730.57
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC1CCNCC1
• InChI: InChI=1S/C40H78N2O9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(44)36(46)32(30-50-40-39(49)38(48)37(47)34(29-43)51-40)42-35(45)24-21-18-15-12-11-13-16-19-22-31-25-27-41-28-26-31/h31-34,36-41,43-44,46-49H,2-30H2,1H3,(H,42,45)/t32-,33+,34?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: POMKNKZHWGIVFU-PKCSCDSPSA-N
• XLogP: 5.00
• TPSA: 180.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.07
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide (CID 170682744) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC1CCNCC1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide?

The InChIKey is POMKNKZHWGIVFU-PKCSCDSPSA-N. The full InChI is InChI=1S/C40H78N2O9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(44)36(46)32(30-50-40-39(49)38(48)37(47)34(29-43)51-40)42-35(45)24-21-18-15-12-11-13-16-19-22-31-25-27-41-28-26-31/h31-34,36-41,43-44,46-49H,2-30H2,1H3,(H,42,45)/t32-,33+,34?,36-,37?,38?,39?,40?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide has a molecular weight of 731.07 g/mol, XLogP of 5.00, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-piperidin-4-ylundecanamide is sourced from PubChem (CID 170682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).