Metabolite fluticasone 17beta-carboxylic acid

Name

fluticasone 17beta-carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 396.4249
Monoisotopic: 396.174830352

Chemical Formula

C₂₁H₂₆F₂O₅

InChI Key

QSVBUQTYFQFEHC-FULJYSEXSA-N

InChI

InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12?,13?,15+,16+,18+,19+,20+,21+/m1/s1

IUPAC Name

(1R,2R,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

SMILES

C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(O)=O

Reactions

Fluticasone propionate

fluticasone 17beta-carboxylic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f9f-6769000000-18f652abebe3aac8a10a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-c3b237be5ad19581f8ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-99601802c93587501e77
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f8a-0009000000-be1b0fc2420642bfacfc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003s-0198000000-09febca2237660193029
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0g5j-0719000000-d0b204ff4ef2b5bbb2b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-3491000000-dc3f50c8ed2dc26511bf

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.1967814	predicted	DarkChem Lite v0.1.0
[M-H]-	185.55713	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.5437814	predicted	DarkChem Lite v0.1.0
[M+H]+	187.54233	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.1265814	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.559	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061092
ChemSpider: 8376265

Predicted Properties

Property	Value	Source
Water Solubility	0.0753 mg/mL	ALOGPS
logP	1.94	ALOGPS
logP	1.83	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.36	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	94.83 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	97.06 m³·mol^-1	Chemaxon
Polarizability	39.04 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 fluticasone 17beta-carboxylic acid

Structure for fluticasone 17beta-carboxylic acid

Collision Cross Sections (CCS)