(1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-one

• ChemBase ID: 168300
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: C1CC(=CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C)OCC
• Canonical SMILES: CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CCC1=O)C
• InChI: InChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1
• InChIKey: PAOWPNQOTVTCAF-OEUJLIAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-5-ethoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-one
• Synonyms: 3-Ethoxyandrosta-3,5-dien-17-one; Androst-4-ene-3,17-dione 3-Ethyl Enol Ether; 3-Ethoxy-androsta-3,5-dien-17-one

Database IDs

• CAS Number: 972-46-3
• PubChem SID: 162262432
• PubChem CID: 10358291

CALCULATED PROPERTIES

• Acid pKa: 19.9577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0293827
• LogD (pH = 7.4): 4.0293827
• Log P: 4.0293827
• Molar Refractivity: 95.6521 cm^3
• Polarizability: 36.782627 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 167-169°C

DETAILS

Toronto Research Chemicals - E890453

Testosterone derivative.