[(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C45H84O12S — CID 134723847

About [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134723847) has the molecular formula C45H84O12S and a molecular weight of 849.22 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134723847
• Molecular Formula: C45H84O12S
• Molecular Weight: 849.22 g/mol
• Exact Mass: 848.57
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h13,15,38-39,42-45,48-50H,3-12,14,16-37H2,1-2H3,(H,51,52,53)/b15-13+/t38-,39-,42-,43?,44?,45+/m1/s1
• InChIKey: CGZHMIIKOJRHHM-DGFQMUCESA-N
• XLogP: 9.45
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.22
LogP ≤ 5	9.45
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-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134723847) is [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is CGZHMIIKOJRHHM-DGFQMUCESA-N. The full InChI is InChI=1S/C45H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h13,15,38-39,42-45,48-50H,3-12,14,16-37H2,1-2H3,(H,51,52,53)/b15-13+/t38-,39-,42-,43?,44?,45+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 849.22 g/mol, XLogP of 9.45, 39 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-hexadecanoyloxy-3-[(E)-icos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134723847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).