Metabolite 23-hydroxybudesonide

Name

23-hydroxybudesonide

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

OBFKEHNWUXWRPI-BZGQYQIDSA-N

InChI

InChI=1S/C25H34O7/c1-4-17(28)22-31-20-10-16-15-6-5-13-9-14(27)7-8-23(13,2)21(15)18(29)11-24(16,3)25(20,32-22)19(30)12-26/h7-9,15-18,20-22,26,28-29H,4-6,10-12H2,1-3H3/t15-,16-,17?,18-,20+,21+,22?,23-,24-,25+/m0/s1

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(1-hydroxypropyl)-9,13-dimethyl-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[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)C(O)CC

Reactions

Budesonide

23-hydroxybudesonide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0005900000-7bf86f1881de8441bada
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0001900000-07730e3559dd16d30702
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-3019600000-a75745c3c5fc740931e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00bd-0409300000-d7e9a5c9b708cfc022b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9130000000-518e40d29bd3a51f499f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0953100000-0f3f80894da111e3232f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.24901	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.14441	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.16148	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58785321
ChEMBL: CHEMBL3542193

Predicted Properties

Property	Value	Source
Water Solubility	0.313 mg/mL	ALOGPS
logP	1.39	ALOGPS
logP	1.89	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.26	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	117.36 m³·mol^-1	Chemaxon
Polarizability	47.72 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 23-hydroxybudesonide

Structure for 23-hydroxybudesonide

Collision Cross Sections (CCS)