(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-diene-9,14-dione

• ChemBase ID: 797601
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C[C@@]12C(=O)CC[C@H]1[C@@H]1C(=O)C=C3C=CCC[C@]3(C)[C@H]1CC2
• Canonical SMILES: O=C1C=C2C=CCC[C@@]2([C@@H]2[C@@H]1[C@@H]1CCC(=O)[C@]1(CC2)C)C
• InChI: InChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h3,5,11,13-14,17H,4,6-10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1
• InChIKey: VHDOTNMSJDQVEE-ZENYQMPMSA-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-5,7-diene-9,14-dione
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-diene-9,14-dione
• Synonyms: Androst-3,5-dien-7,17-dione

Database IDs

• CAS Number: 1420-49-1

CALCULATED PROPERTIES

• Acid pKa: 19.959023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8229966
• LogD (pH = 7.4): 3.8229966
• Log P: 3.8229966
• Molar Refractivity: 84.75 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: 96%