Metabolite Cortexolone 21-propionate

Name

Cortexolone 21-propionate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 462.583
Monoisotopic: 462.261753564

Chemical Formula

C₂₆H₃₈O₇

InChI Key

SOJHIRMEQNUWFW-FOUNSKSASA-N

InChI

InChI=1S/C26H38O7/c1-4-31-16-32-15-23(30)33-26(22(29)14-27)12-9-21-19-6-5-17-13-18(28)7-10-24(17,2)20(19)8-11-25(21,26)3/h13,19-21,27H,4-12,14-16H2,1-3H3/t19-,20+,21+,24+,25+,26-/m1/s1

IUPAC Name

(1S,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-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 2-(ethoxymethoxy)acetate

SMILES

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

Reactions

Clascoterone

Cortexolone 21-propionate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1104900000-7f4904cf1519a96fbbcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1009100000-59f9db066b5968c7fab7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bta-5548900000-2db89a2b016e79f9a6ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i3-9101000000-4fabb72fa286ab2ba03d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9013000000-473120eff1952b3b41d3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c00-4906100000-e3848546a65a48af5f17

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.94476	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.88353	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.20018	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0052 mg/mL	ALOGPS
logP	3.56	ALOGPS
logP	3.27	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.78	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	99.13 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	122.01 m³·mol^-1	Chemaxon
Polarizability	50.95 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Cortexolone 21-propionate

Structure for Cortexolone 21-propionate

Collision Cross Sections (CCS)