(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,14-dione

• ChemBase ID: 797585
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C[C@@]12C(=O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1CC2
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-dione
• IUPAC Traditional name: androsta-1,4-diene-3,17-dione
• Synonyms: Androsta-1,4-diene-3,17-dione

Database IDs

• CAS Number: 897-06-3

CALCULATED PROPERTIES

• Acid pKa: 18.826239
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9267745
• LogD (pH = 7.4): 3.9267745
• Log P: 3.9267745
• Molar Refractivity: 84.7008 cm^3
• Polarizability: 32.47242 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%