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

• ChemBase ID: 168568
• Molecular Formular: C28H43F3O4SSi2
• Molecular Mass: 588.8698296
• Monoisotopic Mass: 588.23726858
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C#C[Si](C)(C)C)O[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(C#C[Si](C)(C)C)O[Si](C)(C)C)CC=C1[C@@H]3CCC(=C1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C28H43F3O4SSi2/c1-8-26-15-13-23-22-12-10-21(34-36(32,33)28(29,30)31)19-20(22)9-11-24(23)25(26)14-16-27(26,35-38(5,6)7)17-18-37(2,3)4/h9,19,22-25H,8,10-16H2,1-7H3/t22-,23+,24+,25-,26-,27+/m0/s1
• InChIKey: PKVFWHJJSGHKTN-YECVLQETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-15-ethyl-14-[2-(trimethylsilyl)ethynyl]-14-[(trimethylsilyl)oxy]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-[2-(trimethylsilyl)ethynyl]-14-[(trimethylsilyl)oxy]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 Trimethylsilyl Ether

Database IDs

• PubChem SID: 162262700
• PubChem CID: 71316588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.1011
• LogD (pH = 7.4): 8.1011
• Log P: 8.1011
• Molar Refractivity: 138.9634 cm^3
• Polarizability: 58.455666 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - E917895

Protected EP Levonorgestrel impurity C (E917880).