Metabolite 20α-dihydro-prednisolone (M-III)

Name

20α-dihydro-prednisolone (M-III)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6R8UWB66L3

CAS number

Not Available

Weight

Average: 362.466
Monoisotopic: 362.209324066

Chemical Formula

C₂₁H₃₀O₅

InChI Key

LCOVYWIXMAJCDS-LCGKLAOVSA-N

InChI

InChI=1S/C21H30O5/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/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0009000000-f962ddd83a9b2af71900
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0009000000-aa84f4f651826d08fb4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0009000000-c8a36284bb67a5ce1217
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r2-0749000000-a72632eacd87f6ee7eb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q0-0927000000-32168e950ffb4539a13b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-1930000000-b13a60feef0d5e4ec0a7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.3428151	predicted	DarkChem Lite v0.1.0
[M-H]-	194.5744318	predicted	DarkChem Lite v0.1.0
[M-H]-	190.63593	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.5318151	predicted	DarkChem Lite v0.1.0
[M+H]+	194.9222318	predicted	DarkChem Lite v0.1.0
[M+H]+	192.53134	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.1608151	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.2838318	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.76627	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 27524367
ZINC: ZINC000065742995

Predicted Properties

Property	Value	Source
Water Solubility	0.677 mg/mL	ALOGPS
logP	1.07	ALOGPS
logP	0.66	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.99	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	97.99 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	99.26 m³·mol^-1	Chemaxon
Polarizability	39.76 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 20α-dihydro-prednisolone (M-III)

Structure for 20α-dihydro-prednisolone (M-III)

Collision Cross Sections (CCS)