[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C41H72O12S — CID 134723196

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134723196) has the molecular formula C41H72O12S and a molecular weight of 789.08 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134723196
• Molecular Formula: C41H72O12S
• Molecular Weight: 789.08 g/mol
• Exact Mass: 788.47
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/C41H72O12S/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/h11,13,16-17,20,22,34-35,38-41,44-46H,3-10,12,14-15,18-19,21,23-33H2,1-2H3,(H,47,48,49)/b13-11+,17-16+,22-20+/t34-,35-,38-,39?,40?,41+/m1/s1
• InChIKey: CBMNKRFCZRQTKF-OJFXJZOZSA-N
• XLogP: 7.44
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.08
LogP ≤ 5	7.44
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': 'isolated_alkene', '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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134723196) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is CBMNKRFCZRQTKF-OJFXJZOZSA-N. The full InChI is InChI=1S/C41H72O12S/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/h11,13,16-17,20,22,34-35,38-41,44-46H,3-10,12,14-15,18-19,21,23-33H2,1-2H3,(H,47,48,49)/b13-11+,17-16+,22-20+/t34-,35-,38-,39?,40?,41+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 789.08 g/mol, XLogP of 7.44, 33 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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134723196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).