[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

C29H56O11S — CID 25235494

About [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (PubChem CID 25235494) has the molecular formula C29H56O11S and a molecular weight of 612.82 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
• PubChem CID: 25235494
• Molecular Formula: C29H56O11S
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.35
• IUPAC Name: [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H56O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)38-20-23(30)21-39-29-28(34)27(33)26(32)24(40-29)22-41(35,36)37/h23-24,26-30,32-34H,2-22H2,1H3,(H,35,36,37)/t23?,24-,26-,27+,28-,29?/m1/s1
• InChIKey: QURUHMBRNFFALC-OMRLVHHPSA-N
• XLogP: 3.64
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (CID 25235494) is [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?

The InChIKey is QURUHMBRNFFALC-OMRLVHHPSA-N. The full InChI is InChI=1S/C29H56O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)38-20-23(30)21-39-29-28(34)27(33)26(32)24(40-29)22-41(35,36)37/h23-24,26-30,32-34H,2-22H2,1H3,(H,35,36,37)/t23?,24-,26-,27+,28-,29?/m1/s1.

What are the key properties of [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?

[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid has a molecular weight of 612.82 g/mol, XLogP of 3.64, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 25235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).