Metabolite 16α-methoxyethinylestradiol

Name

16α-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

BEGXWZCIOSRPAX-YQPXSLGVSA-N

InChI

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

IUPAC Name

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

SMILES

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

Reactions

Ethinylestradiol

16α-hydroxyethinylestradiol
- 16α-hydroxyethinylestradiol
  
  16α-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0049000000-5485d8c735d7f1d61e67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-0093000000-13ebbd628cbcd2712c1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-0090000000-8a011cc777d9d3ac5bb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0090000000-ffbe124ece8ce07a49ab
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0930000000-2dbdf87e0d387afd9889
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01e9-0293000000-7f1c135d15bdb4925b18

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.57805	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.71379	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.62631	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0092 mg/mL	ALOGPS
logP	3.27	ALOGPS
logP	3.47	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.32	Chemaxon
pKa (Strongest Basic)	-4.1	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	93.49 m³·mol^-1	Chemaxon
Polarizability	37.5 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 16α-methoxyethinylestradiol

Structure for 16α-methoxyethinylestradiol

Collision Cross Sections (CCS)