(1S,2R,10R,11S,15S)-8-bromo-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase ID: 797598
• Molecular Formular: C19H25BrO2
• Molecular Mass: 365.3046
• Monoisotopic Mass: 364.10379204
• SMILES: C[C@@]12C(=O)CC[C@H]1[C@@H]1CC(C3=CC(=O)CC[C@]3(C)[C@H]1CC2)Br
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(Br)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H25BrO2/c1-18-7-5-11(21)9-15(18)16(20)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16H,3-8,10H2,1-2H3/t12-,13-,14-,16?,18+,19-/m0/s1
• InChIKey: HAWQRBIGKRAICT-WFJVDCJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-8-bromo-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-8-bromo-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• Synonyms: (6b)-6-Bromoandrost-4-ene-3,17-dione

Database IDs

• CAS Number: 38632-00-7

CALCULATED PROPERTIES

• Acid pKa: 16.91925
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.238227
• LogD (pH = 7.4): 4.238227
• Log P: 4.238227
• Molar Refractivity: 91.1575 cm^3
• Polarizability: 35.3626 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%