Metabolite Ethisterone

Name

Ethisterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P201BVY1MJ

CAS number

Not Available

Weight

Average: 312.4458
Monoisotopic: 312.20893014

Chemical Formula

C₂₁H₂₈O₂

InChI Key

CHNXZKVNWQUJIB-CEGNMAFCSA-N

InChI

InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

IUPAC Name

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

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C

Reactions

Danazol

Ethisterone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-0490000000-70da7a36790d59e5aec1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0239000000-29f6aef068845fdcbce3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-899f106875f6ef2a76a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006w-0961000000-8fd215b01aa7bed30a17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-950106057f533fc8f6b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0091000000-7d0f5711026d77e7738f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0900000000-d70ce179e048856c15a4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.2425773	predicted	DarkChem Lite v0.1.0
[M-H]-	185.7333773	predicted	DarkChem Lite v0.1.0
[M-H]-	185.6591773	predicted	DarkChem Lite v0.1.0
[M-H]-	183.15494	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.5487773	predicted	DarkChem Lite v0.1.0
[M+H]+	186.2728773	predicted	DarkChem Lite v0.1.0
[M+H]+	185.5454773	predicted	DarkChem Lite v0.1.0
[M+H]+	185.52809	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.5596773	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.9193773	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.9032773	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.37166	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060580
KEGG Compound: C14487
ChemSpider: 4447612
BindingDB: 50198711
ChEBI: 34749
ChEMBL: CHEMBL241694
ZINC: ZINC000003881635
Wikipedia: Ethisterone

Predicted Properties

Property	Value	Source
Water Solubility	0.00907 mg/mL	ALOGPS
logP	3.44	ALOGPS
logP	3.52	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.59	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	37.3 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	91.9 m³·mol^-1	Chemaxon
Polarizability	36.45 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Ethisterone

Structure for Ethisterone

Collision Cross Sections (CCS)