Metabolite 6-hydroxyethinylestradiol

Name

6-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

XFBUZQAUNLRYCT-TXFRKKNYSA-N

InChI

InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,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-1,5,7-triol

SMILES

[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C(O)C[C@@]21[H]

Reactions

Ethinylestradiol

6-hydroxyethinylestradiol
- 6-hydroxyethinylestradiol
  
  6-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0094000000-3249976a2fd241941d28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-c31f9ad7004b53e526c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0291000000-55605babf38c166a375f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0059000000-fcc4fb0b12e5eabc48d1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0avi-0900000000-3c9b3f3a8abf9e972d49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00m0-0090000000-39b6ecf1ab1379bf1ccc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.35545	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.75102	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.74614	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 19982665

Predicted Properties

Property	Value	Source
Water Solubility	0.0169 mg/mL	ALOGPS
logP	2.23	ALOGPS
logP	2.67	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.62	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	88.89 m³·mol^-1	Chemaxon
Polarizability	35.23 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 6-hydroxyethinylestradiol

Structure for 6-hydroxyethinylestradiol

Collision Cross Sections (CCS)