Metabolite 6alpha-Hydroxydexamethasone

Name

6alpha-Hydroxydexamethasone

Description

Not Available

Structure

Similar Structures

Synonyms

6-alpha-OH dexamethasone

UNII

8S6G45GU49

CAS number

111897-35-9

Weight

Average: 408.466
Monoisotopic: 408.194816817

Chemical Formula

C₂₂H₂₉FO₆

InChI Key

RVBSTEHLLHXILB-GQKYHHCASA-N

InChI

InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

IUPAC Name

(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-fluoro-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

Reactions

Dexamethasone

6alpha-Hydroxydexamethasone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0009000000-d4f5ac0c4c393fb52f99
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009100000-8f217b4a9fb60a71bde3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0596-0269200000-5cafc74205a236542eae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9007000000-fe70946141fd48c14c39
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0690-0519000000-f8bde4fb1f6d0b4f4f81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0391000000-fdc1ff2d3b34b2b69635

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.68355	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.57896	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.40364	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8562174

Predicted Properties

Property	Value	Source
logP	0.45	Chemaxon
pKa (Strongest Acidic)	12.42	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	115.06 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	104.01 m³·mol^-1	Chemaxon
Polarizability	42.07 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6alpha-Hydroxydexamethasone

Structure for 6alpha-Hydroxydexamethasone

Collision Cross Sections (CCS)