(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-(propan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate

• ChemBase ID: 175619
• Molecular Formular: C25H34O3
• Molecular Mass: 382.53566
• Monoisotopic Mass: 382.25079495
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C#C)OC(=O)C)C)OC(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(=C2)OC(C)C)OC(=O)C
• InChI: InChI=1S/C25H34O3/c1-6-25(28-17(4)26)14-12-23-22-9-7-18-15-19(27-16(2)3)8-10-20(18)21(22)11-13-24(23,25)5/h1,7,15-16,20-23H,8-14H2,2-5H3/t20-,21+,22+,23-,24-,25-/m0/s1
• InChIKey: FWHVFKJLARNPEW-AIOSZGMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-(propan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-ethynyl-5-isopropoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• Synonyms: (17α)-3-Isopropoxy-19-norpregna-3,5-dien-20-yn-17-ol Acetate; Norethindrone Acetate 3-Isopropylenol Ether

Database IDs

• PubChem SID: 164231529
• PubChem CID: 71751194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.17536
• LogD (pH = 7.4): 4.17536
• Log P: 4.17536
• Molar Refractivity: 113.0394 cm^3
• Polarizability: 43.737232 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N676025

An impurity of Norethindrone Acetate (N675990).