Metabolite 2-methoxyethinylestradiol

Name

2-methoxyethinylestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 326.436
Monoisotopic: 326.188194697

Chemical Formula

C₂₁H₂₆O₃

InChI Key

NRGDXTWZJCEVEB-INNWFDODSA-N

InChI

InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14?,15?,17?,20?,21-/m0/s1

IUPAC Name

(1R)-1-ethynyl-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

SMILES

COC1=C(O)C=C2CCC3C4CC[C@@](O)(C#C)C4(C)CCC3C2=C1

Reactions

Ethinylestradiol

2-hydroxyethinylestradiol
- 2-hydroxyethinylestradiol
  
  2-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-c3b19dc3770b6ba16fef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0495000000-9a45f67d8ffae92356d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-10d052b9dc14931170c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0039000000-74dea0a9e6fa6e52540b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0941000000-b3ccf92ae3dbb90bd57f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000t-0291000000-551852cf94ed4634ac7e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.41875	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.77676	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.60829	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23225424

Predicted Properties

Property	Value	Source
Water Solubility	0.008 mg/mL	ALOGPS
logP	3.49	ALOGPS
logP	3.74	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.29	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	49.69 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	93.84 m³·mol^-1	Chemaxon
Polarizability	37.62 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 2-methoxyethinylestradiol

Structure for 2-methoxyethinylestradiol

Collision Cross Sections (CCS)