Metabolite 16α-hydroxyethinylestradiol

Name

16α-hydroxyethinylestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PVH6K749AL

CAS number

Not Available

Weight

Average: 312.409
Monoisotopic: 312.172544633

Chemical Formula

C₂₀H₂₄O₃

InChI Key

VSODIPLKPBLGCC-NADOGSGZSA-N

InChI

InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20+/m1/s1

IUPAC Name

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

SMILES

[H][C@@]12C[C@@H](O)[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	splash10-03di-0049000000-07b3e256da342c2fd8e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-0069000000-393f0d45d4d9b84ebc1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0191000000-bd5fc757dd9075c6f75f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-927271cdeefa00427630
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02e9-0292000000-0195ec704eb1cacf092d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fkd-0900000000-1eb6be1aedcfa70364ff

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.3015	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.41399	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.3265	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9897761
ChEMBL: CHEMBL1627607
ZINC: ZINC000013651848

Predicted Properties

Property	Value	Source
Water Solubility	0.016 mg/mL	ALOGPS
logP	2.5	ALOGPS
logP	2.82	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.32	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	88.74 m³·mol^-1	Chemaxon
Polarizability	35.45 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-hydroxyethinylestradiol

Structure for 16α-hydroxyethinylestradiol

Collision Cross Sections (CCS)