Metabolite 6βhydroxy-prednisone (M-XII)

Name

6βhydroxy-prednisone (M-XII)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 374.433
Monoisotopic: 374.172938557

Chemical Formula

C₂₁H₂₆O₆

InChI Key

RBABUXAIODUPQG-WTCKOWDJSA-N

InChI

InChI=1S/C21H26O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,22,24,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,5R,9aR,9bS,11aS)-1,5-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-041d36ff41c95d451dc6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-f1eb48b3eeceaf3dc9fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0219000000-676df4141ad462f1fc2d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-a05ef1ba8aa90621b23d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0249000000-0fc13958335cb31b4dc4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i0-0973000000-aa392ba0a349b7263f7d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.41132	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.30673	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.95128	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48063763

Predicted Properties

Property	Value	Source
Water Solubility	0.781 mg/mL	ALOGPS
logP	1.08	ALOGPS
logP	0.43	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.57	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	111.9 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	99.08 m³·mol^-1	Chemaxon
Polarizability	38.93 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 6βhydroxy-prednisone (M-XII)

Structure for 6βhydroxy-prednisone (M-XII)

Collision Cross Sections (CCS)