(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 178180
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19+,20-,21-/m0/s1
• InChIKey: DJPZSBANTAQNFN-OLGWUGKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: (17β)-17-(Acetyloxy)-androst-4-en-3-one; 17-O-Acetyltestosterone; 17β-Acetoxy-4-androsten-3-one; 17β-Hydroxyandrost-4-en-3-one Acetate; 17β-Hydroxyandrost-4-en-3-one-17β-acetate; 3-Oxoandrost-4-en-17β-yl Acetate; 4-Androsten-17β-ol-3-one 17-Acetate; Aceto-sterandryl; Aceto-testoviron; Amolisin; Testosterone 17-O-Acetate

Database IDs

• CAS Number: 1045-69-8
• PubChem SID: 164234090
• PubChem CID: 667507

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8065486
• LogD (pH = 7.4): 3.8065486
• Log P: 3.8065486
• Molar Refractivity: 93.5813 cm^3
• Polarizability: 37.086353 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 140-142°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T155025

An Androgen.Controlled substance.

REFERENCES

• Alikhan, A., et al.: J. App. Toxicol., 29, 590 (2009)
• Christy H., et al.: J. Steroid Biochem. Mol. Biol., 116, 171 (2009)
• Li, C., et al.: Steroids, 75, 859 (2009)