Metabolite 11-dehydrodexamethasone

Name

11-dehydrodexamethasone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 390.451
Monoisotopic: 390.184252132

Chemical Formula

C₂₂H₂₇FO₅

InChI Key

RQGQBZQDYVUXCW-RLMYIHAOSA-N

InChI

InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-16,24,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19+,20+,21+,22+/m1/s1

IUPAC Name

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

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

Reactions

Dexamethasone

11-dehydrodexamethasone
- 11-dehydrodexamethasone
  
  Dexamethasone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0009000000-371fb7f039b754917234
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0009000000-af8db7e683673b8c5bb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0603-0259000000-e36151acb4e4de671751
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9007000000-2c58a7eeaf8d5c835ee1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kh0-0009000000-579f861b6335924deb0e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-074r-0791000000-4b639ae8b0778124e4d4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.84529	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.7407	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.29807	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8198858

Predicted Properties

Property	Value	Source
Water Solubility	0.0294 mg/mL	ALOGPS
logP	1.89	ALOGPS
logP	2.25	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.44	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	91.67 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	101.67 m³·mol^-1	Chemaxon
Polarizability	40.18 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 11-dehydrodexamethasone

Structure for 11-dehydrodexamethasone

Collision Cross Sections (CCS)