Metabolite 7-hydroxyethinylestradiol

Name

7-hydroxyethinylestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 312.409
Monoisotopic: 312.172544633

Chemical Formula

C₂₀H₂₄O₃

InChI Key

UTFFARAFGUSCPI-HQRNTDQLSA-N

InChI

InChI=1S/C20H24O3/c1-3-20(23)9-7-16-18-15(6-8-19(16,20)2)14-5-4-13(21)10-12(14)11-17(18)22/h1,4-5,10,15-18,21-23H,6-9,11H2,2H3/t15-,16+,17?,18-,19+,20+/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Ethinylestradiol

7-hydroxyethinylestradiol
- 7-hydroxyethinylestradiol
  
  7-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-7c3831877033f1fc2da7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-e815246db273417627b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fvi-0981000000-b9e7e9dbb5b10655e834
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-41382877ce51f4a8dec5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00m0-0091000000-53577ab8ac76612c4bc1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0910000000-da3516df092dd2cdc2cb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.01302	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.98311	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.89565	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0184 mg/mL	ALOGPS
logP	2.03	ALOGPS
logP	2.59	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.27	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	88.97 m³·mol^-1	Chemaxon
Polarizability	35.32 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 7-hydroxyethinylestradiol

Structure for 7-hydroxyethinylestradiol

Collision Cross Sections (CCS)