(14R)-14-(2,2-dibromoacetyl)-5-methoxy-15,17-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 83676
• Molecular Formular: C24H30Br2O4
• Molecular Mass: 542.3006
• Monoisotopic Mass: 540.05108344
• SMILES: O([C@]1(C2(C(C3CCc4c(ccc(c4)OC)C3C(C2)C)CC1)C)C(=O)C(Br)Br)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2C(C)CC2(C1CC[C@]2(OC(=O)C)C(=O)C(Br)Br)C
• InChI: InChI=1S/C24H30Br2O4/c1-13-12-23(3)19(9-10-24(23,30-14(2)27)21(28)22(25)26)18-7-5-15-11-16(29-4)6-8-17(15)20(13)18/h6,8,11,13,18-20,22H,5,7,9-10,12H2,1-4H3/t13?,18?,19?,20?,23?,24-/m0/s1
• InChIKey: CQPHZFNOXSLULF-MIWMFHQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14R)-14-(2,2-dibromoacetyl)-5-methoxy-15,17-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC Traditional name: (14R)-14-(2,2-dibromoacetyl)-5-methoxy-15,17-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl acetate
• Synonyms: 17-(2,2-dibromoacetyl)-3-methoxy-11,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate

Database IDs

• MDL Number: MFCD00831365
• PubChem SID: 162070793
• PubChem CID: 44118978

CALCULATED PROPERTIES

• Acid pKa: 14.290235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.448127
• LogD (pH = 7.4): 5.448127
• Log P: 5.448127
• Molar Refractivity: 123.3716 cm^3
• Polarizability: 48.13943 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false