14-ethynyl-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-one

• ChemBase ID: 106147
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: CC1CC2=C(CCC(=O)C2)C2CCC3(C)C(CCC3(O)C#C)C12
• Canonical SMILES: C#CC1(O)CCC2C1(C)CCC1C2C(C)CC2=C1CCC(=O)C2
• InChI: InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3
• InChIKey: WZDGZWOAQTVYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethynyl-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-one
• IUPAC Traditional name: tibolone
• Synonyms: TIBOLONE U.S.P.

Database IDs

• PubChem SID: 162105917
• PubChem CID: 5470

CALCULATED PROPERTIES

• Acid pKa: 16.26591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1008441
• LogD (pH = 7.4): 3.1008441
• Log P: 3.1008441
• Molar Refractivity: 91.7298 cm^3
• Polarizability: 35.84699 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Grade: USP

DETAILS

MP Biomedicals - 02199528

Purity: 98%
Melting Point: 163-169
Specific Rotation: +103-+107.
Meets USP standard.