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

C41H78O12S — CID 134736529

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134736529) has the molecular formula C41H78O12S and a molecular weight of 795.13 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134736529
• Molecular Formula: C41H78O12S
• Molecular Weight: 795.13 g/mol
• Exact Mass: 794.52
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(43)52-34(31-50-36(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39?,40?,41+/m1/s1
• InChIKey: HTNBCXHTGNPSJL-ACYZCSDOSA-N
• XLogP: 8.12
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.13
LogP ≤ 5	8.12
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)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134736529) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)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)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is HTNBCXHTGNPSJL-ACYZCSDOSA-N. The full InChI is InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(43)52-34(31-50-36(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39?,40?,41+/m1/s1.

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 795.13 g/mol, XLogP of 8.12, 36 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)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134736529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).