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 4.54 ALOGPS
logS -5.1 ALOGPS
Water Solubility 2.18e-03 g/l ALOGPS
logP 4.02 ChemAxon
IUPAC Name (11S,14R,15S)-14,15-dimethyltetracyclo[²,⁷.0¹¹,¹⁵]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol ChemAxon
Traditional IUPAC Name (11S,14R,15S)-14,15-dimethyltetracyclo[²,⁷.0¹¹,¹⁵]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol ChemAxon
Molecular Weight 282.3768 ChemAxon
Monoisotopic Weight 282.161979948 ChemAxon
SMILES [H][C@@]12CC[C@@](C)(O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12 ChemAxon
Molecular Formula C19H22O2 ChemAxon
InChI InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1 ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 84.5 ChemAxon
Polarizability 32.7 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.79 ChemAxon
pKa (strongest basic) -3 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

  • Estrogen receptor : in Human
  • Nuclear receptor coactivator 2 : in Human