[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C38H70O12S — CID 134735215

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134735215) has the molecular formula C38H70O12S and a molecular weight of 751.03 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134735215
• Molecular Formula: C38H70O12S
• Molecular Weight: 751.03 g/mol
• Exact Mass: 750.46
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C38H70O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(40)49-31(28-47-33(39)26-24-22-20-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h17-18,31-32,35-38,41-43H,3-16,19-30H2,1-2H3,(H,44,45,46)/b18-17+/t31-,32-,35-,36?,37?,38+/m1/s1
• InChIKey: HHSLPVBOERHUHK-NAAQJVRYSA-N
• XLogP: 6.72
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.03
LogP ≤ 5	6.72
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-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134735215) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)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-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is HHSLPVBOERHUHK-NAAQJVRYSA-N. The full InChI is InChI=1S/C38H70O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(40)49-31(28-47-33(39)26-24-22-20-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h17-18,31-32,35-38,41-43H,3-16,19-30H2,1-2H3,(H,44,45,46)/b18-17+/t31-,32-,35-,36?,37?,38+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 751.03 g/mol, XLogP of 6.72, 32 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-[(E)-octadec-7-enoyl]oxy-3-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134735215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).