(1S,2R,10R,11S,14R,15S)-14-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 172736
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC)C)C
• Canonical SMILES: CO[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C20H28O2/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h8,10,12,15-18H,4-7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-/m0/s1
• InChIKey: JOWOQGZMRGPIKL-OROIIQQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: (17β)-17-Methoxyandrosta-1,4-dien-3-one; 17β-Methoxyandrosta-1,4-dien-3-one; 17-O-Methyl Boldenone

Database IDs

• CAS Number: 20401-12-1
• PubChem SID: 164228646
• PubChem CID: 71749999

CALCULATED PROPERTIES

• Acid pKa: 18.863607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0063734
• LogD (pH = 7.4): 4.0063734
• Log P: 4.0063734
• Molar Refractivity: 90.2743 cm^3
• Polarizability: 34.93832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226130

17-O-Methyl Boldenone is the O-methylated derivative of Boldenone (B675100), an anabolic steroid. 17-O-Methyl Boldenone is one of the steroids that is analyzed in growth-promoting agents or veterinary drugs administered to livestock.

REFERENCES

• Lommen, A. et al.: J. Pharmac. Biomed. Anal., 28, 87 (2002)
• Scippo, M. et al.: Anal. Chim. Acta, 473, 135 (2002)