Metabolite Δ6-prednisolone (M-XI)

Name

Δ6-prednisolone (M-XI)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EEN45FVD9K

CAS number

Not Available

Weight

Average: 358.434
Monoisotopic: 358.178023937

Chemical Formula

C₂₁H₂₆O₅

InChI Key

WFFSJFFZKKRVOE-VWUMJDOOSA-N

InChI

InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

[H][C@@]12CC[C@](O)(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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0596-0009000000-5c5eabaf4c995ced2077
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-90c192dd022add6efc48
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-1009000000-1e3c9b2fe7cd1b6d4503
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0569000000-40ab154f98d8ab9024c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2944000000-64f9068725a03604c1a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0931000000-589fb1f54a0f86a00512

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.2940462	predicted	DarkChem Lite v0.1.0
[M-H]-	188.77438	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.6637462	predicted	DarkChem Lite v0.1.0
[M+H]+	190.66978	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.3022462	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.36035	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 195031
ChEMBL: CHEMBL3250351
ZINC: ZINC000004428540

Predicted Properties

Property	Value	Source
Water Solubility	0.241 mg/mL	ALOGPS
logP	1.55	ALOGPS
logP	0.91	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.59	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	94.83 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	99.61 m³·mol^-1	Chemaxon
Polarizability	38.19 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 Δ6-prednisolone (M-XI)

Structure for Δ6-prednisolone (M-XI)

Collision Cross Sections (CCS)