Metabolite 17beta-Ethinylestradiol

Name

17beta-Ethinylestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

II522L1IMZ

CAS number

4717-38-8

Weight

Average: 296.41
Monoisotopic: 296.177630013

Chemical Formula

C₂₀H₂₄O₂

InChI Key

BFPYWIDHMRZLRN-SWBPCFCJSA-N

InChI

InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1

IUPAC Name

(1S,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

SMILES

[H][C@@]12CC[C@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

Reactions

Mestranol

17beta-Ethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-cfd3dbc71d3bb6140b0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-8dd2522a15ebe1619dc8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-75e96be47865cccaba36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0390000000-bcc5f09f7efce65d6c21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0890000000-cf86fd77d6b2ce6ad6bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uka-0910000000-4d27f79ada68d98becb4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.49751	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.65923	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.57175	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 128584
ChEMBL: CHEMBL1628202
ZINC: ZINC000005530019

Predicted Properties

Property	Value	Source
Water Solubility	0.00677 mg/mL	ALOGPS
logP	3.63	ALOGPS
logP	3.9	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.33	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	40.46 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	87.37 m³·mol^-1	Chemaxon
Polarizability	34.59 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 17beta-Ethinylestradiol

Structure for 17beta-Ethinylestradiol

Collision Cross Sections (CCS)