(10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide

C41H71F2NO11 — CID 122483735

About (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide

(10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide (PubChem CID 122483735) has the molecular formula C41H71F2NO11 and a molecular weight of 792.01 g/mol. Its IUPAC name is (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide.

Molecular Properties

• Compound Name: (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide
• PubChem CID: 122483735
• Molecular Formula: C41H71F2NO11
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.50
• IUPAC Name: (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCC[C@@H](O)[C@H](O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C41H71F2NO11/c1-2-3-4-5-6-7-8-9-10-11-14-18-21-33(47)37(50)31(27-54-41-40(53)39(52)38(51)34(26-45)55-41)44-35(48)22-19-16-13-12-15-17-20-32(46)36(49)28-23-24-29(42)30(43)25-28/h23-25,31-34,36-41,45-47,49-53H,2-22,26-27H2,1H3,(H,44,48)/t31-,32+,33+,34?,36+,37-,38-,39-,40?,41-/m0/s1
• InChIKey: BVBSBULAXGIIRQ-FYZLIMKLSA-N
• XLogP: 4.59
• TPSA: 209.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide?

The IUPAC name of (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide (CID 122483735) is (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide.

What is the SMILES notation for (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide?

The canonical SMILES for (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCC[C@@H](O)[C@H](O)c1ccc(F)c(F)c1.

What is the InChIKey of (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide?

The InChIKey is BVBSBULAXGIIRQ-FYZLIMKLSA-N. The full InChI is InChI=1S/C41H71F2NO11/c1-2-3-4-5-6-7-8-9-10-11-14-18-21-33(47)37(50)31(27-54-41-40(53)39(52)38(51)34(26-45)55-41)44-35(48)22-19-16-13-12-15-17-20-32(46)36(49)28-23-24-29(42)30(43)25-28/h23-25,31-34,36-41,45-47,49-53H,2-22,26-27H2,1H3,(H,44,48)/t31-,32+,33+,34?,36+,37-,38-,39-,40?,41-/m0/s1.

What are the key properties of (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide?

(10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide has a molecular weight of 792.01 g/mol, XLogP of 4.59, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R)-11-(3,4-difluorophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10,11-dihydroxyundecanamide is sourced from PubChem (CID 122483735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).