Metabolite 7-methoxyethinylestradiol

Name

7-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

RWPMVPDPHGKERH-YOLYHYFRSA-N

InChI

InChI=1S/C21H26O3/c1-4-21(23)10-8-17-19-16(7-9-20(17,21)2)15-6-5-14(22)11-13(15)12-18(19)24-3/h1,5-6,11,16-19,22-23H,7-10,12H2,2-3H3/t16-,17+,18?,19-,20+,21+/m1/s1

IUPAC Name

(1R,3aS,3bR,9bS,11aS)-1-ethynyl-4-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(OC)[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	splash10-004i-0019000000-6dc06845e2fdc90e18c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-3a2311485d7bf4870b3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-5cc54598c5fb59246945
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0692000000-0ee10693351dbbe76377
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015a-0091000000-d2b506c355d5b7cf91b4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap3-0940000000-1f89a9f54d4f61e7fe8a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.3658	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.34398	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.2565	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00932 mg/mL	ALOGPS
logP	2.94	ALOGPS
logP	3.23	Chemaxon
logS	-4.5	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	2	Chemaxon
Polar Surface Area	49.69 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	93.72 m³·mol^-1	Chemaxon
Polarizability	37.47 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-methoxyethinylestradiol

Structure for 7-methoxyethinylestradiol

Collision Cross Sections (CCS)