Metabolite Ethinylestradiol-glucuronide

Name

Ethinylestradiol-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 472.534
Monoisotopic: 472.20971799

Chemical Formula

C₂₆H₃₂O₈

InChI Key

DYBBEZHAELJFKW-RYOJVZDYSA-N

InChI

InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

Reactions

Ethinylestradiol

Ethinylestradiol-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-23f081f22b99296a9220
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0030900000-cdcc96f0d3022296e069
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i1-7733900000-f80ce6d328f79f6ba583
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0262900000-7d119fa3d73a1aadc2e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-4494300000-1e2358fe67000afbd846
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001a-0359100000-af626b76b6341d1fd519

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.0717	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.96712	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.92938	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58994070
ChEMBL: CHEMBL3544597

Predicted Properties

Property	Value	Source
Water Solubility	0.0273 mg/mL	ALOGPS
logP	1.68	ALOGPS
logP	1.95	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.3	Chemaxon
pKa (Strongest Basic)	-1.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	136.68 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	119.39 m³·mol^-1	Chemaxon
Polarizability	50.2 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Ethinylestradiol-glucuronide

Structure for Ethinylestradiol-glucuronide

Collision Cross Sections (CCS)