(1S,10R,11S,14R,15S)-14-ethynyl-6,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 173721
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: c1cc(c(c2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)C)O
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2C)O
• InChI: InChI=1S/C21H26O2/c1-4-21(23)12-10-18-17-6-5-14-13(2)19(22)8-7-15(14)16(17)9-11-20(18,21)3/h1,7-8,16-18,22-23H,5-6,9-12H2,2-3H3/t16-,17-,18+,20+,21+/m1/s1
• InChIKey: GJUXDWYIPYRJJU-SACAXFFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14R,15S)-14-ethynyl-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC Traditional name: (1S,10R,11S,14R,15S)-14-ethynyl-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• Synonyms: (17α)-4-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol; 4-Methyl Ethynyl Estradiol

Database IDs

• CAS Number: 155683-61-7
• PubChem SID: 164229631
• PubChem CID: 71587537

CALCULATED PROPERTIES

• Acid pKa: 10.677288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4107714
• LogD (pH = 7.4): 4.4105463
• Log P: 4.4107747
• Molar Refractivity: 92.4157 cm^3
• Polarizability: 35.663002 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304965

Ethynyl Estradiol (E685100) impurity K.