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

• ChemBase ID: 178183
• Molecular Formular: C23H34O3
• Molecular Mass: 358.51426
• Monoisotopic Mass: 358.25079495
• 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)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C(C)C)C)C
• InChI: InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1
• InChIKey: PYHZLMFTKOTWGQ-WAUHAFJUSA-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 2-methylpropanoate
• 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 2-methylpropanoate
• Synonyms: (17β)-17-(2-Methyl-1-oxopropoxy)androst-4-en-3-one; 17β-(Isobutyroxy)androst-4-en-3-one; 3-Oxoandrost-4-en-17β-yl Isobutyrate; Agovirin-Depot; Perandren M; Testocryst; Testosterone 2-Methylpropanoate; Testosterone 17-Isobutyrate

Database IDs

• CAS Number: 1169-49-9
• PubChem SID: 164234093
• PubChem CID: 92149

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.050071
• LogD (pH = 7.4): 5.050071
• Log P: 5.050071
• Molar Refractivity: 102.7827 cm^3
• Polarizability: 40.77005 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T155035

Testosterone ester.

REFERENCES

• Zarzycki, P., et al.: Anal. Bioanal. Chem., 391, 2219 (2008)
• Talarovicova, A., et al.: Hormon. Behav., 55, 235 (2008)