14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 102436
• Molecular Formular: C20H24O2
• Molecular Mass: 296.40336
• Monoisotopic Mass: 296.17763001
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2(O)C#C
• Canonical SMILES: C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
• InChIKey: BFPYWIDHMRZLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol; 14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: @ethinyl estradiol
• Synonyms: 17-Ethynyl estradiol; 17α-Ethynyl-δ^1,3,5(10)-estra-triene-3,17 β-diol; 19-Nor-1,3,5(10),17α-pregnatrien-20-yne-3,17-diol; 17α-ETHINYL ESTRADIOL; 17α-Ethinylestradiol; 17α-Ethynyl-1,3,5[10]-estratriene-3,17 β-diol; 17α-ETHYNYLESTRADIOL; ETHYLNYLESTRADIOL

Database IDs

• CAS Number: 57-63-6
• EC Number: 200-342-2
• PubChem SID: 162088106
• PubChem CID: 3285

CALCULATED PROPERTIES

• Acid pKa: 10.327054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8973467
• LogD (pH = 7.4): 3.8968425
• Log P: 3.8973532
• Molar Refractivity: 87.3745 cm^3
• Polarizability: 33.896633 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-183°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RC8925000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-45
• Safety Statements: S:36/37/39-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 05206867

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158017

Crystalline

MP Biomedicals - 02101660

Crystalline