(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6R)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol|FCT...

General Information

Structure

Molecular Formula

C₁₈H₃₁FO₁₅

Molecular Mass

506.4281432

Exact Mass

506.16469851

Charge

InChI

InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

InChIKey

BZNXZJAUEMJQJB-KLPSKQSZSA-N

Canonic Smiles

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)F)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

Isomeric Smiles

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](F)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

10.976004

H Acceptors

H Donor

LogD (pH = 5.5)

-5.5831203

LogD (pH = 7.4)

-5.583234

Log P

-5.583119

Molar Refractivity

99.0579

Polarizability

41.961494

Polar Surface Area

248.45

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-2.18

LOG S

-0.16

Solubility (Water)

3.60e+02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6R)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Brand Name

FCT

IUPAC name

(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6R)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Synonyms

Deoxy-2-Fluoro-B-D-Cellotrioside

Names and Identifiers

Registration numbers

PubChem SID

46507333160964869

PubChem CID

4693617746936178

Registration numbers

Properties

No Data Available

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