(1S,10R,11S,14S,15S)-14-ethynyl-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 168074
• Molecular Formular: C22H26O3
• Molecular Mass: 338.44004
• Monoisotopic Mass: 338.18819469
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(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]2CCc2c1ccc(c2)O)OC(=O)C
• InChI: InChI=1S/C22H26O3/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/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1
• InChIKey: SZCORSRXZZKFQZ-LXHROKJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-14-ethynyl-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-14-ethynyl-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: (17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol 17-Acetate; 19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol 17-Acetate; 17-Ethynylestra-1,3,5(10)-triene-3,17β-diol 17-Acetate; Ethynyl Estradiol 17-Acetate

Database IDs

• CAS Number: 21221-29-4
• PubChem SID: 162262206
• PubChem CID: 71316360

CALCULATED PROPERTIES

• Acid pKa: 10.327054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.338472
• LogD (pH = 7.4): 4.337968
• Log P: 4.3384786
• Molar Refractivity: 96.526 cm^3
• Polarizability: 37.72056 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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