(1S,10R,11S,14R,15S)-14-ethynyl-4,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 173723
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)O)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C)c(c2)O
• InChI: InChI=1S/C21H26O2/c1-4-21(23)10-8-18-16-6-5-14-12-19(22)13(2)11-17(14)15(16)7-9-20(18,21)3/h1,11-12,15-16,18,22-23H,5-10H2,2-3H3/t15-,16+,18-,20-,21-/m0/s1
• InChIKey: QFPDNXSOEMFRPX-OKSLILNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14R,15S)-14-ethynyl-4,15-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-4,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• Synonyms: (17α)-2-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol; 2-Methyl-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol; 2-Methyl Ethynyl Estradiol

Database IDs

• CAS Number: 3240-39-9
• PubChem SID: 164229633
• PubChem CID: 13991395

CALCULATED PROPERTIES

• Acid pKa: 10.661468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4107714
• LogD (pH = 7.4): 4.4105377
• Log P: 4.4107747
• Molar Refractivity: 92.4157 cm^3
• Polarizability: 35.662746 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304975

2-Methylethynylestradiol is a 17α-ethynyl steroid. 2-Methylethynylestradiol is an impurity of Ethynylestradiol (E685100).