Metabolite Cortexolone

Name

Cortexolone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WDT5SLP0HQ

CAS number

Not Available

Weight

Average: 360.494
Monoisotopic: 360.23005951

Chemical Formula

C₂₂H₃₂O₄

InChI Key

VGOQMYDEKUOVOA-LHZXLZLDSA-N

InChI

InChI=1S/C22H32O4/c1-4-19(24)26-22(25)12-9-18-16-6-5-14-13-15(23)7-10-20(14,2)17(16)8-11-21(18,22)3/h13,16-18,25H,4-12H2,1-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

IUPAC Name

(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate

SMILES

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

Reactions

Clascoterone

Cortexolone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0069000000-10ed54972a1142bc66c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-e89e21eca6a2cb2637db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9020000000-eb77541b592ca3fbce66
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap3-0389000000-54e54480c904e66167e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9001000000-3a2e9a6ce83f5575d25f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vk-0910000000-7de3540bbe3ee170b295

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.8123	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.90645	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.2231	predicted	DeepCCS 1.0 (2019)

External Links

Wikipedia: 11-Deoxycortisol

Predicted Properties

Property	Value	Source
Water Solubility	0.0109 mg/mL	ALOGPS
logP	3.39	ALOGPS
logP	4.09	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.52	Chemaxon
pKa (Strongest Basic)	-4.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	63.6 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	99.79 m³·mol^-1	Chemaxon
Polarizability	41.2 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 Cortexolone

Structure for Cortexolone

Collision Cross Sections (CCS)