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

• ChemBase ID: 171054
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: C1C2(CC3=CC[C@@H]4[C@@H]([C@H]3C1)CC[C@]1([C@H]4CC[C@@]1(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]2CC=C2[C@@H]1CCC1(C2)OCCO1
• InChI: InChI=1S/C22H30O3/c1-3-21(23)10-8-19-18-5-4-15-14-22(24-12-13-25-22)11-7-16(15)17(18)6-9-20(19,21)2/h1,4,16-19,23H,5-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
• InChIKey: HXZYAEYLUBBLLI-XUDSTZEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,10'R,11'S,14'R,15'S)-14'-ethynyl-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-ol
• IUPAC Traditional name: (1'S,2'R,10'R,11'S,14'R,15'S)-14'-ethynyl-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-ol
• Synonyms: Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane] 19-Norpregn-5-en-20-yn-3-one deriv.; (17α)-17-Hydroxy-19-norpregn-5-en-20-yn-3-one Cyclic 1,2-Ethanediyl Acetal

Database IDs

• PubChem SID: 164226964
• PubChem CID: 13476167

CALCULATED PROPERTIES

• Acid pKa: 17.594925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.117623
• LogD (pH = 7.4): 3.117623
• Log P: 3.117623
• Molar Refractivity: 97.6974 cm^3
• Polarizability: 38.2686 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H949000

Intermediate in the synthesis of 17-epi-Norethindrone (17-epi-Norethindrone).