(1'S,9'S,10'R,11'S,14'R,15'S)-14'-ethynyl-9'-(13C,2H3)methyl-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-2'(7')-en-14'-ol

• ChemBase ID: 178636
• Molecular Formular: C23H32O3
• Molecular Mass: 357.49103484
• Monoisotopic Mass: 357.23849972
• SMILES: C1C2(CC3=C(C1)[C@@H]1[C@@H]([C@H](C3)[13CH3])[C@H]3[C@](CC1)([C@](CC3)(O)C#C)C)OCCO2
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]([13CH3])CC2=C1CCC1(C2)OCCO1
• InChI: InChI=1S/C23H32O3/c1-4-22(24)9-7-19-20-15(2)13-16-14-23(25-11-12-26-23)10-6-17(16)18(20)5-8-21(19,22)3/h1,15,18-20,24H,5-14H2,2-3H3/t15-,18+,19-,20+,21-,22-/m0/s1/i2+1
• InChIKey: CEZIIFYCFVQGAR-ZGSPANEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,9'S,10'R,11'S,14'R,15'S)-14'-ethynyl-9'-(^1^3C,^2H₃)methyl-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-2'(7')-en-14'-ol
• IUPAC Traditional name: (1'S,9'S,10'R,11'S,14'R,15'S)-14'-ethynyl-9'-(^1^3C,^2H₃)methyl-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-2'(7')-en-14'-ol
• Synonyms: (7α,17α)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one-13CD3 Cyclic 1,2-Ethanediyl Acetal; Tibolone-13CD3 3-Ethylene Ketal

Database IDs

• PubChem SID: 164234546
• PubChem CID: 71752568

CALCULATED PROPERTIES

• Acid pKa: 17.594913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3609843
• LogD (pH = 7.4): 3.3609843
• Log P: 3.3609843
• Molar Refractivity: 101.9794 cm^3
• Polarizability: 40.11009 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T437532

Labelled Tibolone intermediate.