[(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-2-yl](2H2)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 178717
• Molecular Formular: C26H32O5S
• Molecular Mass: 456.59428
• Monoisotopic Mass: 456.19704512
• SMILES: C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)COS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H32O5S/c1-17-3-6-20(7-4-17)32(29,30)31-16-26-14-11-19(27)15-18(26)5-8-21-22-9-10-24(28)25(22,2)13-12-23(21)26/h3-4,6-7,15,21-23H,5,8-14,16H2,1-2H3/t21-,22-,23-,25-,26+/m0/s1
• InChIKey: JSEONXJKSHDLSE-QKYIWSEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-2-yl](^2H₂)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-2-yl](^2H₂)methyl 4-methylbenzenesulfonate
• Synonyms: 19-[[(4-Methylphenyl)sulfonyl]oxy]-androst-4-ene-3,17-dione-19,19-d2; 19-Hydroxy-androst-4-ene-3,17-dione p-Toluenesulfonate; p-Toluenesulfonyloxyandrost-4-ene-3,17-dione-19-d2

Database IDs

• CAS Number: 71995-65-8
• PubChem SID: 164234627
• PubChem CID: 71752617

CALCULATED PROPERTIES

• Acid pKa: 18.682087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2122917
• LogD (pH = 7.4): 5.2122917
• Log P: 5.2122917
• Molar Refractivity: 123.3249 cm^3
• Polarizability: 48.904488 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - T536012

19-Thioandrostane derivative.

REFERENCES

• Santaniello, E., et al.: J. Steroid Biochem., 7(3)
• 223 (3)