(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

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 3.2 ALOGPS
logS -4.5 ALOGPS
Water Solubility 8.79e-03 g/l ALOGPS
logP 3.67 ChemAxon
IUPAC Name (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-dione ChemAxon
Traditional IUPAC Name (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-dione ChemAxon
Molecular Weight 274.3978 ChemAxon
Monoisotopic Weight 274.193280076 ChemAxon
SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CCC2=O ChemAxon
Molecular Formula C18H26O2 ChemAxon
InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 ChemAxon
InChIKey InChIKey=CRDKSBHJIGNEOH-IMRIKWHGSA-N ChemAxon
Polar Surface Area (PSA) 34.14 ChemAxon
Refractivity 78.31 ChemAxon
Polarizability 32.21 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 19.96 ChemAxon
pKa (strongest basic) -7.1 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

  • Steroid Delta-isomerase : in Comamonas testosteroni