(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-triene-5,14-dione

• ChemBase ID: 160629
• Molecular Formular: C19H22O2
• Molecular Mass: 282.37678
• Monoisotopic Mass: 282.16197994
• SMILES: C1=C[C@]2(C(=CC1=O)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H22O2/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/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• InChIKey: DKVSUQWCZQBWCP-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-3,6,8-triene-5,14-dione
• IUPAC Traditional name: 1,4,6-androstatrien-3,17-dione
• Synonyms: Androsta-1,4,6-triene-3,17-dione

Database IDs

• CAS Number: 633-35-2
• PubChem SID: 162254764
• PubChem CID: 104880

CALCULATED PROPERTIES

• Acid pKa: 19.911358
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.564853
• LogD (pH = 7.4): 3.564853
• Log P: 3.564853
• Molar Refractivity: 85.8174 cm^3
• Polarizability: 32.23316 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brownish Yellow Solid
• Melting Point: 153-156°C

Safety Information

• Storage Condition: -20°C Freezer