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

C27H51FO10S — CID 59439983

IUPAC[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1[18F]
InChIInChI=1S/C27H51FO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)36-18-21(29)19-37-27-24(28)26(32)25(31)22(38-27)20-39(33,34)35/h21-22,24-27,29,31-32H,2-20H2,1H3,(H,33,34,35)/t21?,22?,24?,25-,26+,27+/m0/s1/i28-1
InChIKeyHYVYSTBJBYGXEB-PLZYTNJWSA-N
MW585.76 g/mol
LogP3.84
Rot. Bonds23

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

[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (PubChem CID 59439983) has the molecular formula C27H51FO10S and a molecular weight of 585.76 g/mol. Its IUPAC name is [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
PubChem CID59439983
Molecular FormulaC27H51FO10S
Molecular Weight585.76 g/mol
Exact Mass585.32
IUPAC Name[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1[18F]
InChIInChI=1S/C27H51FO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)36-18-21(29)19-37-27-24(28)26(32)25(31)22(38-27)20-39(33,34)35/h21-22,24-27,29,31-32H,2-20H2,1H3,(H,33,34,35)/t21?,22?,24?,25-,26+,27+/m0/s1/i28-1
InChIKeyHYVYSTBJBYGXEB-PLZYTNJWSA-N
XLogP3.84
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.76
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 25235494
[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 102201401
[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
CID 158723160
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134730543
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134739117
[(2S,3S,6S)-6-[(2S)-2-docosanoyloxy-3-undecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134747540
[6-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 133041022
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134769545
[(2S,3S,6S)-6-[(2S)-3-heptadecanoyloxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134721590
[(2S,3S,6S)-6-[(2S)-3-decanoyloxy-2-dodecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134760044
[(2S,3S,6S)-6-[(2S)-2-henicosanoyloxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134763328

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The IUPAC name of [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (CID 59439983) is [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1OC(CS(=O)(=O)O)[C@H](O)[C@H](O)C1[18F].
What is the InChIKey of [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The InChIKey is HYVYSTBJBYGXEB-PLZYTNJWSA-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(30)36-18-21(29)19-37-27-24(28)26(32)25(31)22(38-27)20-39(33,34)35/h21-22,24-27,29,31-32H,2-20H2,1H3,(H,33,34,35)/t21?,22?,24?,25-,26+,27+/m0/s1/i28-1.
What are the key properties of [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-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 [(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 59439983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).