(10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-5-one

• ChemBase ID: 797597
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
• Canonical SMILES: O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C
• InChI: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
• InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-5-one
• IUPAC Traditional name: methyltrienolone
• Synonyms: Methyltrienolone

Database IDs

• CAS Number: 965-93-5

CALCULATED PROPERTIES

• Acid pKa: 18.903393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5347936
• LogD (pH = 7.4): 2.5347939
• Log P: 2.5347939
• Molar Refractivity: 86.2929 cm^3
• Polarizability: 32.78173 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%