(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Estrogens and derivatives

Organic compounds

Lipids and lipid-like molecules

Steroids and steroid derivatives

Estrane steroids

Calculated Property

kind Value Source
logP 2.54 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.19e-01 g/l ALOGPS
logP 2.67 ChemAxon
IUPAC Name (1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,13,14-triol ChemAxon
Traditional IUPAC Name 17-epiestriol ChemAxon
Molecular Weight 288.3814 ChemAxon
Monoisotopic Weight 288.172544634 ChemAxon
SMILES [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O ChemAxon
Molecular Formula C18H24O3 ChemAxon
InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 ChemAxon
InChIKey InChIKey=PROQIPRRNZUXQM-PNVOZDDCSA-N ChemAxon
Polar Surface Area (PSA) 60.69 ChemAxon
Refractivity 81.27 ChemAxon
Polarizability 32.97 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.33 ChemAxon
pKa (strongest basic) -3.2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Nuclear receptor coactivator 5 : in Human
  • Estrogen receptor beta : in Human