Metabolite 20β-dihydro-prednisone (M-IV)

Name

20β-dihydro-prednisone (M-IV)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 360.45
Monoisotopic: 360.193674002

Chemical Formula

C₂₁H₂₈O₅

InChI Key

UMAIDVARGWSZLM-VDUMFTQRSA-N

InChI

InChI=1S/C21H28O5/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/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1-hydroxy-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@@H](O)CO)[C@@]1(C)CC(=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	splash10-01ox-0009000000-e15f8c3869cbb73b1f56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06r6-0859000000-a48f33e5f20446c06ae1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-045c4374e1be87fef2e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-839bf1088e767fa77ec1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0930000000-cfe7fb7cc1355921c7ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0679000000-d538cd5db4d6969f6926

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.36021	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.25563	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.03355	predicted	DeepCCS 1.0 (2019)

External Links

ZINC: ZINC000031539382

Predicted Properties

Property	Value	Source
Water Solubility	0.39 mg/mL	ALOGPS
logP	1.52	ALOGPS
logP	1.04	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.99	Chemaxon
pKa (Strongest Basic)	-3	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	98.33 m³·mol^-1	Chemaxon
Polarizability	38.99 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 20β-dihydro-prednisone (M-IV)

Structure for 20β-dihydro-prednisone (M-IV)

Collision Cross Sections (CCS)