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 3.95 ALOGPS
logS -4.2 ALOGPS
Water Solubility 1.99e-02 g/l ALOGPS
logP 3.5 ChemAxon
IUPAC Name (10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[²,⁷.0¹¹,¹⁵]heptadeca-1,6,16-trien-5-one ChemAxon
Traditional IUPAC Name tetrahydrogestrinone ChemAxon
Molecular Weight 312.4458 ChemAxon
Monoisotopic Weight 312.20893014 ChemAxon
SMILES [H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] ChemAxon
Molecular Formula C21H28O2 ChemAxon
InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1 ChemAxon
Polar Surface Area (PSA) 37.3 ChemAxon
Refractivity 95.42 ChemAxon
Polarizability 37.02 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 18.9 ChemAxon
pKa (strongest basic) -0.14 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

  • Androgen receptor : in Human