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

• ChemBase ID: 173720
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: c1(cc(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]2CCc2c1c(C)cc(c2)O
• InChI: InChI=1S/C21H26O2/c1-4-21(23)10-8-18-16-6-5-14-12-15(22)11-13(2)19(14)17(16)7-9-20(18,21)3/h1,11-12,16-18,22-23H,5-10H2,2-3H3/t16-,17+,18+,20+,21+/m1/s1
• InChIKey: DNVMUVXCXXCYEH-JOTVOLILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14R,15S)-14-ethynyl-3,15-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-3,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• Synonyms: 1-Methyl-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol; 17-Ethynyl-1-methylestradiol; NSC 29746; 1-Methyl Ethynyl Estradiol

Database IDs

• CAS Number: 15071-66-6
• PubChem SID: 164229630
• PubChem CID: 232402

CALCULATED PROPERTIES

• Acid pKa: 10.436718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4107695
• LogD (pH = 7.4): 4.4103775
• Log P: 4.4107747
• Molar Refractivity: 92.4157 cm^3
• Polarizability: 35.662285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304960

Ethynyl Estradiol (E685100) impurity J.