Metabolite Ethinylestradiol-3-sulfate

Name
Ethinylestradiol-3-sulfate
Description
Not Available
Structure
 3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 375.46
Monoisotopic: 375.127168595
Chemical Formula
C20H23O5S
InChI Key
WLGIWVFFGMPRLM-SLHNCBLASA-M
InChI
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1
IUPAC Name
(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 sulfate
SMILES
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS([O-])(=O)=O)C=C3
Reactions
ChemSpider
58827316
ChEBI
133978
Predicted Properties
Property Value Source
Water Solubility 0.00535 mg/mL ALOGPS
logP 2.42 ALOGPS
logP 1.75 Chemaxon
logS -4.9 ALOGPS
pKa (Strongest Acidic) -2 Chemaxon
pKa (Strongest Basic) -1.4 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 1 Chemaxon
Polar Surface Area 86.66 Å2 Chemaxon
Rotatable Bond Count 2 Chemaxon
Refractivity 96.24 m3·mol-1 Chemaxon
Polarizability 39.71 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