Metabolite delta6-budesonide

Name

delta6-budesonide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LSP9K19F7R

CAS number

Not Available

Weight

Average: 428.525
Monoisotopic: 428.21988875

Chemical Formula

C₂₅H₃₂O₆

InChI Key

OFBFHEDLHIWDQX-KWVAZRHASA-N

InChI

InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h6-10,16-18,20-22,26,28H,4-5,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17,19-trien-16-one

SMILES

[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C

Reactions

Budesonide

delta6-budesonide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0102900000-3ef103eb701a023a8799
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-0008900000-ea6edeb115d12e726674
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0691-3009400000-35a29c29f814c0213d3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0625900000-d7d47e0f77b4ad9a9b7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9030000000-8ada34c91e542d049277
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1944000000-55cc7646ffc9d91ed9a9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	201.39941	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.2483	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.69672	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084249
ChEMBL: CHEMBL3542373

Predicted Properties

Property	Value	Source
Water Solubility	0.0889 mg/mL	ALOGPS
logP	2.05	ALOGPS
logP	2.37	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.75	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	93.06 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	117.23 m³·mol^-1	Chemaxon
Polarizability	46.35 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 delta6-budesonide

Structure for delta6-budesonide

Collision Cross Sections (CCS)