3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid

C36H68O11 — CID 58546575

About 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid

3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid (PubChem CID 58546575) has the molecular formula C36H68O11 and a molecular weight of 676.93 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
• PubChem CID: 58546575
• Molecular Formula: C36H68O11
• Molecular Weight: 676.93 g/mol
• Exact Mass: 676.48
• IUPAC Name: 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C36H68O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24-28(37)38)46-36-34(32(42)30(40)26(3)45-36)47-35-33(43)31(41)29(39)25(2)44-35/h25-27,29-36,39-43H,4-24H2,1-3H3,(H,37,38)/t25?,26?,27?,29-,30-,31-,32-,33?,34?,35-,36-/m0/s1
• InChIKey: RDUIQDMUMYTOAH-DPUKNUABSA-N
• XLogP: 5.35
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
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 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid?

The IUPAC name of 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid (CID 58546575) is 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid.

What is the SMILES notation for 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid?

The canonical SMILES for 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.

What is the InChIKey of 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid?

The InChIKey is RDUIQDMUMYTOAH-DPUKNUABSA-N. The full InChI is InChI=1S/C36H68O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24-28(37)38)46-36-34(32(42)30(40)26(3)45-36)47-35-33(43)31(41)29(39)25(2)44-35/h25-27,29-36,39-43H,4-24H2,1-3H3,(H,37,38)/t25?,26?,27?,29-,30-,31-,32-,33?,34?,35-,36-/m0/s1.

What are the key properties of 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid?

3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid has a molecular weight of 676.93 g/mol, XLogP of 5.35, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid is sourced from PubChem (CID 58546575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).