(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-6',8'-diene-5,5'-dione

• ChemBase ID: 796794
• Molecular Formular: C22H28O3
• Molecular Mass: 340.45592
• Monoisotopic Mass: 340.20384476
• SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]12CCC(=O)O1
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
• InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-diene-5,5'-dione
• IUPAC Traditional name: canrenone
• Synonyms: Canrenone

Database IDs

• CAS Number: 976-71-6

CALCULATED PROPERTIES

• Acid pKa: 19.93863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5953987
• LogD (pH = 7.4): 3.5953987
• Log P: 3.5953987
• Molar Refractivity: 97.4828 cm^3
• Polarizability: 37.95804 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%