Metabolite 22-hydroxy Intermediate Metabolite of Budesonide

Name

22-hydroxy Intermediate Metabolite of Budesonide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 446.54
Monoisotopic: 446.230453435

Chemical Formula

C₂₅H₃₄O₇

InChI Key

HDGUJHRQHWTOIY-TUISPTSDSA-N

InChI

InChI=1S/C25H34O7/c1-4-8-24(30)31-20-11-17-16-6-5-14-10-15(27)7-9-22(14,2)21(16)18(28)12-23(17,3)25(20,32-24)19(29)13-26/h7,9-10,16-18,20-21,26,28,30H,4-6,8,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22-,23-,24?,25+/m0/s1

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

SMILES

[H][C@@]12C[C@H]3OC(O)(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

Reactions

Budesonide

22-hydroxy Intermediate Metabolite of Budesonide
- 22-hydroxy Intermediate Metabolite of Budesonide
  
  16alpha-butyrloxyprednisolone
  - 16alpha-butyrloxyprednisolone
    
    16-alpha-hydroxyprednisolone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r2-0023900000-866e9839617a0b95c52a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-8d7a5bbd8dbca7c71a86
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0095-1409400000-dfb679e2103560c33eca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-2108900000-b4b6eacf09f6ec481445
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9550300000-1a0dbbf6ef4c8f17a480
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bvj-0941000000-4d66e72a114f02c61da3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.17085	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.04185	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.02376	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.154 mg/mL	ALOGPS
logP	1.65	ALOGPS
logP	2.56	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.32	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	113.29 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	118.05 m³·mol^-1	Chemaxon
Polarizability	47.51 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 22-hydroxy Intermediate Metabolite of Budesonide

Structure for 22-hydroxy Intermediate Metabolite of Budesonide

Collision Cross Sections (CCS)