[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C42H78O12S — CID 134760915

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134760915) has the molecular formula C42H78O12S and a molecular weight of 807.14 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134760915
• Molecular Formula: C42H78O12S
• Molecular Weight: 807.14 g/mol
• Exact Mass: 806.52
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C42H78O12S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(43)51-32-35(33-52-42-41(47)40(46)39(45)36(54-42)34-55(48,49)50)53-38(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h13,15,35-36,39-42,45-47H,3-12,14,16-34H2,1-2H3,(H,48,49,50)/b15-13+/t35-,36-,39-,40?,41?,42+/m1/s1
• InChIKey: QIDDUUDQOHAAPL-FECDSTBGSA-N
• XLogP: 8.28
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.14
LogP ≤ 5	8.28
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)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134760915) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is QIDDUUDQOHAAPL-FECDSTBGSA-N. The full InChI is InChI=1S/C42H78O12S/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(43)51-32-35(33-52-42-41(47)40(46)39(45)36(54-42)34-55(48,49)50)53-38(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h13,15,35-36,39-42,45-47H,3-12,14,16-34H2,1-2H3,(H,48,49,50)/b15-13+/t35-,36-,39-,40?,41?,42+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 807.14 g/mol, XLogP of 8.28, 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)-3-[(E)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134760915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).