(15S)-15-methyl-14-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-2(7),3,5-trien-5-yl acetate

• ChemBase ID: 113072
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)CCC1=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(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/t16?,17?,18?,20-/m0/s1
• InChIKey: KDPQTPZDVJHMET-MPTUAUJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-2(7),3,5-trien-5-yl acetate
• IUPAC Traditional name: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-2(7),3,5-trien-5-yl acetate
• Synonyms: Estrone acetate

Database IDs

• CAS Number: 901-93-9
• PubChem SID: 162097748
• PubChem CID: 6710671

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

Product Information

• Purity: >97%