2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxo(2H2)ethyl 2,2-dimethylpropanoate

• ChemBase ID: 165874
• Molecular Formular: C26H38O4
• Molecular Mass: 414.57752
• Monoisotopic Mass: 414.2770097
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)COC(=O)C(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]2C(=O)COC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
• InChIKey: VVOIQBFMTVCINR-WWMZEODYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo(4,4,6,8,8,14-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxo(^2H₂)ethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo(4,4,6,8,8,14-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxo(^2H₂)ethyl 2,2-dimethylpropanoate
• Synonyms: 21-(2,2-dimethyl-1-oxopropoxy)pregn-4-ene-3,20-dione-d8; 11-Deoxycorticosterone-d8 Pivalate; 21-Hydroxypregn-4-ene-3,20-dione-d8 Pivalate; Cortexone M-d8; DOCP-d8; DTMA-d8; Deoxycorticosterone Trimethylacetate-d8; Deoxycortone Pivalate-d8; Deoxycortone Trimethylacetate-d8; Desoxycorticosterone Pivalate-d8; Desoxycortisone Pivalate-d8; Desoxycortone Pivalate-d8; NSC 95278-d8; Neodin-Depositum-d8; Percorten M-d8; Percorten Pivalate-d8; 11-Deoxy Corticosterone Pivalate-d8

Database IDs

• PubChem SID: 162260007
• PubChem CID: 71315434

CALCULATED PROPERTIES

• Acid pKa: 17.186235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.572018
• LogD (pH = 7.4): 5.572018
• Log P: 5.572018
• Molar Refractivity: 117.2614 cm^3
• Polarizability: 46.368176 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D232582

Labelled 11-Deoxycorticosterone Pivalate, a mineralocorticoid hormone and an analog of Deoxycorticosterone (D232590). 11-Deoxycorticosterone Pivalate is used in the treatment of adrenocortical insufficiency. It is used to treat in patients suffering from

REFERENCES

• Kaladhar, D.S.V.G.K. et al.: Int. J. Pham. Bio Sci., 1, 132 (2010)
• FDA: Fed. Reg., 63, 13121 (2010)