(10S,11S,14R,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6,16-trien-14-yl acetate

• ChemBase ID: 178841
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: C1C(=O)C=C2C(=C3[C@@H](CC2)[C@H]2[C@](C=C3)([C@@H](CC2)OC(=O)C)C)C1
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19-,20+/m1/s1
• InChIKey: CMRJPMODSSEAPL-WCIQWLHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14R,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-14-yl acetate
• IUPAC Traditional name: (10S,11S,14R,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6,16-trien-14-yl acetate
• Synonyms: (17β)-17-(Acetyloxy)-estra-4,9,11-trien-3-one; 3-Oxo-17β-acetoxyestra-4,9,11-triene; Finaplix; Finaplix H; Trienbolone Acetate; Trenbolone Acetate

Database IDs

• CAS Number: 10161-34-9
• PubChem SID: 164234751
• PubChem CID: 667512

CALCULATED PROPERTIES

• Acid pKa: 18.903538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6953425
• LogD (pH = 7.4): 2.6953425
• Log P: 2.6953425
• Molar Refractivity: 90.8062 cm^3
• Polarizability: 34.762 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 90-92°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - T719080

A steroid used to increase the muscle growth of livestock.

REFERENCES

• Khan, B., et al.: Environ. Sci. Technol., 43, 8827 (2009)
• Al-Dobaib, S., et al.: J. Food, Agric. Environ., 7, 202 (2009)
• Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2009)