[(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C49H92O12S — CID 134751502

About [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134751502) has the molecular formula C49H92O12S and a molecular weight of 905.33 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134751502
• Molecular Formula: C49H92O12S
• Molecular Weight: 905.33 g/mol
• Exact Mass: 904.63
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,42-43,46-49,52-54H,3-17,19-22,24-41H2,1-2H3,(H,55,56,57)/b23-18+/t42-,43-,46-,47?,48?,49+/m1/s1
• InChIKey: NADLAFCIYIQERO-SAXPFPLGSA-N
• XLogP: 11.01
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.33
LogP ≤ 5	11.01
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)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134751502) is [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is NADLAFCIYIQERO-SAXPFPLGSA-N. The full InChI is InChI=1S/C49H92O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,42-43,46-49,52-54H,3-17,19-22,24-41H2,1-2H3,(H,55,56,57)/b23-18+/t42-,43-,46-,47?,48?,49+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 905.33 g/mol, XLogP of 11.01, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134751502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).