Metabolite 21-Deflazacort

Name

21-Deflazacort

Description

Not Available

Structure

Synonyms

(11.BETA.,16.BETA.)-11,21-DIHYDROXY-2'-METHYL-5'H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE / 21-DESACETYLDEFLAZACORT / 21-DESDFZ / 5'.BETA.H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE, 11.BETA.,21-DIHYDROXY-2'-METHYL- / 5'H-PREGNA-1,4-DIENO(17,16-D)OXAZOLE-3,20-DIONE, 11,21-DIHYDROXY-2'-METHYL-, (11.BETA.,16.BETA.)- / DEACETYLDEFLAZACORT / DEFLAZACORT METABOLITE II

External IDs

L 6485 / L-6485 / L6485

UNII

T1LWN33J2P

CAS number

Not Available

Weight

Average: 399.487
Monoisotopic: 399.204573038

Chemical Formula

C₂₃H₂₉NO₅

InChI Key

KENSGCYKTRNIST-RVUAFKSESA-N

InChI

InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)CO

Reactions

Deflazacort

21-Deflazacort
- 21-Deflazacort
  
  Deflazacort 6-beta-OH

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0119800000-b2539ab8b261ed72c0af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-554fffc3f6b687b763e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h3s-0559200000-fcbfdc58cabae8b58f49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052n-1009000000-28ea10e808065e16f090
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9107000000-79c912379cf99a5661ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1923000000-b34c189070efc9af14b8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.2976	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.54353	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.05974	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 2339038
ZINC: ZINC000022056037
PDBe Ligand: TUS

Predicted Properties

Property	Value	Source
Water Solubility	0.104 mg/mL	ALOGPS
logP	2.13	ALOGPS
logP	1.36	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.76	Chemaxon
pKa (Strongest Basic)	0.55	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	96.19 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	107.97 m³·mol^-1	Chemaxon
Polarizability	42.61 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 21-Deflazacort

Structure for 21-Deflazacort

Collision Cross Sections (CCS)