Metabolite 6-methoxyethinylestradiol

Name

6-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

AWGRGQPLOWSTQA-XNOUVKAISA-N

InChI

InChI=1S/C21H26O3/c1-4-21(23)10-8-18-16-12-19(24-3)17-11-13(22)5-6-14(17)15(16)7-9-20(18,21)2/h1,5-6,11,15-16,18-19,22-23H,7-10,12H2,2-3H3/t15-,16-,18+,19?,20+,21+/m1/s1

IUPAC Name

(1R,3aS,3bR,9bS,11aS)-1-ethynyl-5-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=CC=C(O)C=C3C(C[C@@]21[H])OC

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	splash10-004i-0059000000-1ab0624aabd4af42b8f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-9b2aa2c5e02826674b73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-d59f5b887d7920ab76f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0092000000-7d619a798fbd5e308b28
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0091000000-0945ffa2c7a3378c698d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0910000000-da47a21813d1c8633554

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.04591	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.44188	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.35399	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00879 mg/mL	ALOGPS
logP	3.19	ALOGPS
logP	3.31	Chemaxon
logS	-4.6	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	2	Chemaxon
Polar Surface Area	49.69 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	93.64 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 6-methoxyethinylestradiol

Structure for 6-methoxyethinylestradiol

Collision Cross Sections (CCS)