(1S,9S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-ol

• ChemBase ID: 165654
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: C1=C(CC2=C(C1)[C@@H]1[C@@H]([C@H](C2)C)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)OC
• Canonical SMILES: COC1=CCC2=C(C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
• InChI: InChI=1S/C22H30O2/c1-5-22(23)11-9-19-20-14(2)12-15-13-16(24-4)6-7-17(15)18(20)8-10-21(19,22)3/h1,6,14,18-20,23H,7-13H2,2-4H3/t14-,18+,19-,20+,21-,22-/m0/s1
• InChIKey: ONIHVXGVUPKWSJ-VSGLFHGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4-dien-14-ol
• IUPAC Traditional name: (1S,9S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-9,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),4-dien-14-ol
• Synonyms: 3-Methoxy-7β-methyl-19-nor-17α-pregna-2,5(10)-dien-20-yn-17-ol; 2-Dehydro-3-methoxy 7β-Tibolone

Database IDs

• CAS Number: 32297-44-2
• PubChem SID: 162259787
• PubChem CID: 71315322

CALCULATED PROPERTIES

• Acid pKa: 17.594913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2042131
• LogD (pH = 7.4): 3.2042131
• Log P: 3.2042131
• Molar Refractivity: 99.0025 cm^3
• Polarizability: 38.074387 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D229735

7β-Tibolone (T437495) derivative.