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

• ChemBase ID: 178056
• Molecular Formular: C24H36O3
• Molecular Mass: 372.54084
• Monoisotopic Mass: 372.26644501
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)C
• Canonical SMILES: CCCCC(=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/C24H36O3/c1-4-5-6-22(26)27-21-10-9-19-18-8-7-16-15-17(25)11-13-23(16,2)20(18)12-14-24(19,21)3/h15,18-21H,4-14H2,1-3H3/t18-,19-,20-,21-,23-,24-/m0/s1
• InChIKey: UCNQPYVHDCHENM-CGRIZKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl pentanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl pentanoate
• Synonyms: Testosterone Pentanoate; (17β)-17-[(1-Oxopentyl)oxy]-androst-4-en-3-one; Testosterone 17-Valerate

Database IDs

• CAS Number: 3129-43-9
• PubChem SID: 164233966
• PubChem CID: 102373

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.396222
• LogD (pH = 7.4): 5.396222
• Log P: 5.396222
• Molar Refractivity: 107.4102 cm^3
• Polarizability: 42.612507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 108-110°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T155065

Testosterone ester.

REFERENCES

• Ruelle, P., et al.: Int. J. Pharm., 157, 219 (1997)
• de la Torre, X., et al.: J. Pharm. Biomed. Anal., 24, 645 (1997)
• Adat, S., et al.: Lett. Drug Des. Discov., 1, 334 (1997)