[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C52H100O12S — CID 134736753

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134736753) has the molecular formula C52H100O12S and a molecular weight of 949.43 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134736753
• Molecular Formula: C52H100O12S
• Molecular Weight: 949.43 g/mol
• Exact Mass: 948.69
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C52H100O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(54)63-45(43-62-52-51(57)50(56)49(55)46(64-52)44-65(58,59)60)42-61-47(53)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h45-46,49-52,55-57H,3-44H2,1-2H3,(H,58,59,60)/t45-,46-,49-,50?,51?,52+/m1/s1
• InChIKey: HVOZOKSFNURCCL-IEVHGJKASA-N
• XLogP: 12.41
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.43
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134736753) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.

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

The InChIKey is HVOZOKSFNURCCL-IEVHGJKASA-N. The full InChI is InChI=1S/C52H100O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(54)63-45(43-62-52-51(57)50(56)49(55)46(64-52)44-65(58,59)60)42-61-47(53)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h45-46,49-52,55-57H,3-44H2,1-2H3,(H,58,59,60)/t45-,46-,49-,50?,51?,52+/m1/s1.

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 949.43 g/mol, XLogP of 12.41, 47 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).