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

C57H110O12S — CID 134729884

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134729884) has the molecular formula C57H110O12S and a molecular weight of 1019.56 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134729884
• Molecular Formula: C57H110O12S
• Molecular Weight: 1019.56 g/mol
• Exact Mass: 1018.77
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-51,54-57,60-62H,3-49H2,1-2H3,(H,63,64,65)/t50-,51-,54-,55?,56?,57+/m1/s1
• InChIKey: FKVALQAKVZPAOF-LQPKUOBISA-N
• XLogP: 14.36
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.56
LogP ≤ 5	14.36
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-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134729884) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

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

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

The InChIKey is FKVALQAKVZPAOF-LQPKUOBISA-N. The full InChI is InChI=1S/C57H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-51,54-57,60-62H,3-49H2,1-2H3,(H,63,64,65)/t50-,51-,54-,55?,56?,57+/m1/s1.

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 1019.56 g/mol, XLogP of 14.36, 52 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-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).