(1S,2R,10R,11S,14S,15S)-15-ethyl-14-hydroxy-14-[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-5-yl trifluoromethanesulfonate

• ChemBase ID: 168567
• Molecular Formular: C25H35F3O4SSi
• Molecular Mass: 516.6887096
• Monoisotopic Mass: 516.19774179
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@@]1(O)C#C[Si](C)(C)C)CC)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C[Si](C)(C)C)CC=C1[C@@H]3CCC(=C1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H35F3O4SSi/c1-5-23-12-10-20-19-9-7-18(32-33(30,31)25(26,27)28)16-17(19)6-8-21(20)22(23)11-13-24(23,29)14-15-34(2,3)4/h6,16,19-22,29H,5,7-13H2,1-4H3/t19-,20+,21+,22-,23-,24+/m0/s1
• InChIKey: YLLGNWGJHRVRIZ-KAGYXSEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-15-ethyl-14-hydroxy-14-[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-5-yl trifluoromethanesulfonate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-15-ethyl-14-hydroxy-14-[2-(trimethylsilyl)ethynyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-5-yl trifluoromethanesulfonate
• Synonyms: 13-Ethyl-17α-trimethylsilylethynyl-3-triflate-18,19-dinor-pregna-3,5-dien-17-ol

Database IDs

• PubChem SID: 162262699
• PubChem CID: 71316587

CALCULATED PROPERTIES

• Acid pKa: 12.915538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9658
• LogD (pH = 7.4): 5.965799
• Log P: 5.9658
• Molar Refractivity: 122.8375 cm^3
• Polarizability: 49.96542 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - E917890

Protected EP Levonorgestrel impurity C (E917880).