(2R,14R,15S)-14-(2-bromoacetyl)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 181591
• Molecular Formular: C21H29BrO3
• Molecular Mass: 409.35716
• Monoisotopic Mass: 408.13000679
• SMILES: [C@]12([C@@](C(=O)CBr)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: BrCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H29BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,25H,3-10,12H2,1-2H3/t15?,16?,17?,19-,20-,21-/m0/s1
• InChIKey: IJWRHVPBIVEEQB-RCSFYLKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-(2-bromoacetyl)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14-(2-bromoacetyl)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164237501
• PubChem CID: 16395240

CALCULATED PROPERTIES

• Acid pKa: 12.662996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.124018
• LogD (pH = 7.4): 4.124016
• Log P: 4.124018
• Molar Refractivity: 101.842 cm^3
• Polarizability: 39.686348 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds