(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-dione

• ChemBase ID: 125859
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: O=C1CC2CC[C@@H]3[C@H](CC[C@@]4(C(=O)CC[C@@H]34)C)[C@@]2(C)CC1
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14-,15-,16-,18-,19-/m0/s1
• InChIKey: RAJWOBJTTGJROA-RNQTWYFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• IUPAC Systematic name: Androstane-3,17-dione
• IUPAC Traditional name: (1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• Synonyms: Dihydroandrostenedione; Etiocholane-3,17-dione; Androstanedione

Database IDs

• CAS Number: 5982-99-0
• PubChem SID: 162220204
• PubChem CID: 3034809
• Chemspider ID: 2299204
• Wikipedia Title: Androstanedione

CALCULATED PROPERTIES

• Molar Refractivity: 82.7808 cm^3
• Polarizability: 32.952457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.776207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9747853
• LogD (pH = 7.4): 3.9747853
• Log P: 3.9747853