Metabolite 4-methoxyethinylestradiol

Name

4-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

NIXRQQZYYTWJHM-QOGIMEQTSA-N

InChI

InChI=1S/C21H26O3/c1-4-21(23)12-10-17-15-5-6-16-13(7-8-18(22)19(16)24-3)14(15)9-11-20(17,21)2/h1,7-8,14-15,17,22-23H,5-6,9-12H2,2-3H3/t14-,15-,17+,20+,21+/m1/s1

IUPAC Name

(1R,3aS,3bR,9bS,11aS)-1-ethynyl-6-methoxy-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(OC)=C(O)C=C3

Reactions

Ethinylestradiol

4-hydroxyethinylestradiol
- 4-hydroxyethinylestradiol
  
  4-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-73031e4ed99e29ed7d50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-31c9a3564a0ddcfcf83a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0595000000-6a6b16f9b73115e82fa6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0089000000-928a5160a251ed577723
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004m-0091000000-f2a2e0c1c254e679de30
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0960000000-8740fff9194489b8f364

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.3322	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.22762	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.01607	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00815 mg/mL	ALOGPS
logP	3.46	ALOGPS
logP	3.74	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.34	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	37.46 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 4-methoxyethinylestradiol

Structure for 4-methoxyethinylestradiol

Collision Cross Sections (CCS)