13-bromo-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

• ChemBase ID: 83681
• Molecular Formular: C21H29BrO3
• Molecular Mass: 409.35716
• Monoisotopic Mass: 408.13000679
• SMILES: O=C1C2(C(C3CC=C4C(C3CC2)(CCC(C4)OC(=O)C)C)CC1Br)C
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC(C2=O)Br)C)C1)C
• InChI: InChI=1S/C21H29BrO3/c1-12(23)25-14-6-8-20(2)13(10-14)4-5-15-16(20)7-9-21(3)17(15)11-18(22)19(21)24/h4,14-18H,5-11H2,1-3H3
• InChIKey: SMJCXQBAPTXOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-bromo-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: 13-bromo-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• Synonyms: 16-bromo-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Database IDs

• MDL Number: MFCD00178521
• PubChem SID: 162070798
• PubChem CID: 2780728

CALCULATED PROPERTIES

• Acid pKa: 17.856968
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.471852
• LogD (pH = 7.4): 4.471852
• Log P: 4.471852
• Molar Refractivity: 101.3371 cm^3
• Polarizability: 39.757042 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true