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

C31H52FNO9 — CID 25125937

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

N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-fluorobenzamide (PubChem CID 25125937) has the molecular formula C31H52FNO9 and a molecular weight of 601.75 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]-3-fluorobenzamide.

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]-3-fluorobenzamide
• PubChem CID: 25125937
• Molecular Formula: C31H52FNO9
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.36
• IUPAC Name: N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-fluorobenzamide
• SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccc(F)c1
• InChI: InChI=1S/C31H52FNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(35)26(36)23(33-30(40)21-15-14-16-22(32)18-21)20-41-31-29(39)28(38)27(37)25(19-34)42-31/h14-16,18,23-29,31,34-39H,2-13,17,19-20H2,1H3,(H,33,40)/t23?,24?,25-,26?,27+,28+,29-,31+/m1/s1
• InChIKey: KLEDCAXRMHWQOL-AHYZYOGPSA-N
• XLogP: 2.55
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.55
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]-3-fluorobenzamide?

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]-3-fluorobenzamide (CID 25125937) is N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-fluorobenzamide.

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]-3-fluorobenzamide?

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]-3-fluorobenzamide is CCCCCCCCCCCCCCC(O)C(O)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)c1cccc(F)c1.

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]-3-fluorobenzamide?

The InChIKey is KLEDCAXRMHWQOL-AHYZYOGPSA-N. The full InChI is InChI=1S/C31H52FNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24(35)26(36)23(33-30(40)21-15-14-16-22(32)18-21)20-41-31-29(39)28(38)27(37)25(19-34)42-31/h14-16,18,23-29,31,34-39H,2-13,17,19-20H2,1H3,(H,33,40)/t23?,24?,25-,26?,27+,28+,29-,31+/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]-3-fluorobenzamide?

N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-fluorobenzamide has a molecular weight of 601.75 g/mol, XLogP of 2.55, 21 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]-3-fluorobenzamide is sourced from PubChem (CID 25125937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).