[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate

C28H51FO12 — CID 98522647

IUPAC[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](F)C(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H51FO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)26(37)38-16-20-22(33)25(36)28(17-31,40-20)41-27-24(35)23(34)21(32)19(15-30)39-27/h18-25,27,30-36H,2-17H2,1H3/t18-,19+,20+,21-,22+,23-,24-,25+,27-,28-/m1/s1
InChIKeyAWYXXYZHXOHXLH-GVLDGQRXSA-N
MW598.70 g/mol
LogP0.58
Rot. Bonds20

About [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate

[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate (PubChem CID 98522647) has the molecular formula C28H51FO12 and a molecular weight of 598.70 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate
PubChem CID98522647
Molecular FormulaC28H51FO12
Molecular Weight598.70 g/mol
Exact Mass598.34
IUPAC Name[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](F)C(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H51FO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)26(37)38-16-20-22(33)25(36)28(17-31,40-20)41-27-24(35)23(34)21(32)19(15-30)39-27/h18-25,27,30-36H,2-17H2,1H3/t18-,19+,20+,21-,22+,23-,24-,25+,27-,28-/m1/s1
InChIKeyAWYXXYZHXOHXLH-GVLDGQRXSA-N
XLogP0.58
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate?
The IUPAC name of [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate (CID 98522647) is [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate is CCCCCCCCCCCCCC[C@@H](F)C(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate?
The InChIKey is AWYXXYZHXOHXLH-GVLDGQRXSA-N. The full InChI is InChI=1S/C28H51FO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(29)26(37)38-16-20-22(33)25(36)28(17-31,40-20)41-27-24(35)23(34)21(32)19(15-30)39-27/h18-25,27,30-36H,2-17H2,1H3/t18-,19+,20+,21-,22+,23-,24-,25+,27-,28-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate?
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate has a molecular weight of 598.70 g/mol, XLogP of 0.58, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (2R)-2-fluorohexadecanoate is sourced from PubChem (CID 98522647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).