(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate

• ChemBase ID: 175617
• Molecular Formular: C22H28O3
• Molecular Mass: 340.45592
• Monoisotopic Mass: 340.20384476
• SMILES: C1C(=O)CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C#C)OC(=O)C)C
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=O)C2)OC(=O)C
• InChI: InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,17-20H,6-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
• InChIKey: KDYGOTULHKNOFI-ZCPXKWAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• Synonyms: (17α)-17-(Acetyloxy)-19-norpregn-5-en-20-yn-3-one; Δ-5(6)-Norethindrone Acetate

Database IDs

• CAS Number: 1175129-26-6
• PubChem SID: 164231527
• PubChem CID: 71751193

CALCULATED PROPERTIES

• Acid pKa: 16.378813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2986083
• LogD (pH = 7.4): 3.2986083
• Log P: 3.2986083
• Molar Refractivity: 96.5993 cm^3
• Polarizability: 37.83097 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N676015

An impurity of Norethindrone Acetate (N675990).