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

• ChemBase ID: 168566
• Molecular Formular: C29H44OSi2
• Molecular Mass: 464.83006
• Monoisotopic Mass: 464.29306909
• 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)C#C[Si](C)(C)C
• 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)C#C[Si](C)(C)C
• InChI: InChI=1S/C29H44OSi2/c1-8-28-16-13-25-24-11-9-22(15-19-31(2,3)4)21-23(24)10-12-26(25)27(28)14-17-29(28,30)18-20-32(5,6)7/h10,21,24-27,30H,8-9,11-14,16-17H2,1-7H3/t24-,25+,26+,27-,28-,29+/m0/s1
• InChIKey: CGZLCFPIRQKVDM-DNTGUBLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162262698
• PubChem CID: 71316586

CALCULATED PROPERTIES

• Acid pKa: 12.915538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2613997
• LogD (pH = 7.4): 7.261399
• Log P: 7.2614
• Molar Refractivity: 129.9972 cm^3
• Polarizability: 55.061485 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - E917885

Protected EP Levonorgestrel impurity C (E917880).