[(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C27H51FO10S — CID 46850733

About [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 46850733) has the molecular formula C27H51FO10S and a molecular weight of 585.76 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 46850733
• Molecular Formula: C27H51FO10S
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C[18F])CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H51FO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)37-21(18-28)19-36-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-27,30-32H,2-20H2,1H3,(H,33,34,35)/t21?,22-,24-,25+,26-,27+/m1/s1/i28-1
• InChIKey: ZISKXCAVGKSRBU-ZAFHYIPBSA-N
• XLogP: 3.84
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 46850733) is [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OC(C[18F])CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is ZISKXCAVGKSRBU-ZAFHYIPBSA-N. The full InChI is InChI=1S/C27H51FO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)37-21(18-28)19-36-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-27,30-32H,2-20H2,1H3,(H,33,34,35)/t21?,22-,24-,25+,26-,27+/m1/s1/i28-1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 585.76 g/mol, XLogP of 3.84, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-(3-(18F)fluoro-2-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 46850733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).