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

C53H100O12S — CID 134766809

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

[(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134766809) has the molecular formula C53H100O12S and a molecular weight of 961.44 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134766809
• Molecular Formula: C53H100O12S
• Molecular Weight: 961.44 g/mol
• Exact Mass: 960.69
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(55)64-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)43-62-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h31,33,46-47,50-53,56-58H,3-30,32,34-45H2,1-2H3,(H,59,60,61)/b33-31+/t46-,47-,50-,51?,52?,53+/m1/s1
• InChIKey: SJDOFDXHKWCYGI-QPOTVSHFSA-N
• XLogP: 12.57
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.44
LogP ≤ 5	12.57
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-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134766809) is [(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

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

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

The InChIKey is SJDOFDXHKWCYGI-QPOTVSHFSA-N. The full InChI is InChI=1S/C53H100O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(55)64-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)43-62-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h31,33,46-47,50-53,56-58H,3-30,32,34-45H2,1-2H3,(H,59,60,61)/b33-31+/t46-,47-,50-,51?,52?,53+/m1/s1.

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

[(2S,3S,6S)-6-[(2S)-2-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 961.44 g/mol, XLogP of 12.57, 47 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-hexacosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134766809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).