15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl acetate

• ChemBase ID: 105903
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: CC(=O)Oc1cc2c(cc1)C1CCC3(C)C(CCC3=O)C1CC2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C
• InChI: InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3
• InChIKey: KDPQTPZDVJHMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl acetate
• IUPAC Traditional name: 15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl acetate
• Synonyms: 3-Acetoxyestrone; 1,3,5[10]-Estratrien-3-ol-17-one acetate; 3-Hydroxy-1,3,5[10]-estratrien-17-one 3-acetate; ESTRONE ACETATE

Database IDs

• CAS Number: 901-93-9
• PubChem SID: 162093120
• PubChem CID: 3273

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2198553
• LogD (pH = 7.4): 4.2198553
• Log P: 4.2198553
• Molar Refractivity: 88.2339 cm^3
• Polarizability: 34.580814 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02195047

Purity: ~95%