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

• ChemBase ID: 164925
• Molecular Formular: C21H29ClO3
• Molecular Mass: 364.90616
• Monoisotopic Mass: 364.18052247
• 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)Cl
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl
• InChI: InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18+,20+,21-/m0/s1
• InChIKey: XYGMEFJSKQEBTO-KYXNHBOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-6-chloro-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)-6-chloro-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)-4-chloro-androst-4-en-3-one; 4-Chloro-17β-hydroxy-androst-4-en-3-one Acetate; 4-Chlorotestosterone Acetate; Anabolit; Chlorotestosterone Acetate; Macrobin; Megagrisevit; NSC 72159; Stearanabol; Sterabol; Steranabol; Test-anabol; Testomed; Turinabol; Clostebol Acetate

Database IDs

• CAS Number: 855-19-6
• PubChem SID: 162259059
• PubChem CID: 12443005

CALCULATED PROPERTIES

• Acid pKa: 19.309576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.195501
• LogD (pH = 7.4): 4.195501
• Log P: 4.195501
• Molar Refractivity: 98.3726 cm^3
• Polarizability: 38.935677 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C587395

Clostebol acetate is an anabolic steroid.This is a controlled substance.

REFERENCES

• Roy, D., et al.: Eur. J. Med. Chem., 42, 1365 (2007)
• Alvarez-Ginarte, Y., et al.: Bioorg. Med. Chem., 16, 6448 (2007)
• Srivastava, H., et al.: Med. Chem. Res., 18, 455 (2007)