5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 104974
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
• Canonical SMILES: CC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3
• InChIKey: QAHOQNJVHDHYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: 3,17β-Dihydroxy-1,3,5[10]-estratriene 17-acetate; 1,3,5[10]-Estratriene-3,17β-diol 17-acetate; β-ESTRADIOL 17-ACETATE

Database IDs

• CAS Number: 1743-60-8
• PubChem SID: 162093304
• PubChem CID: 628698

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.18662
• LogD (pH = 7.4): 4.186116
• Log P: 4.186627
• Molar Refractivity: 89.0562 cm^3
• Polarizability: 35.134354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light

DETAILS

MP Biomedicals - 02157943

Crystalline