2-bromo-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}butan-1-one

• ChemBase ID: 183794
• Molecular Formular: C31H51BrOS
• Molecular Mass: 551.70504
• Monoisotopic Mass: 550.28439925
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C(Br)CC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(CC)Br
• InChI: InChI=1S/C31H51BrOS/c1-5-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-29(33)28(32)6-2)17-19-31(23,4)27(25)18-20-30(22,26)3/h13,22,24-28H,5-12,14-21H2,1-4H3/t22?,24-,25?,26?,27?,28?,30+,31-/m0/s1
• InChIKey: UKWGOBGGUGJZAH-RDYYNCMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}butan-1-one
• IUPAC Traditional name: 2-bromo-1-{[(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]sulfanyl}butan-1-one

Database IDs

• PubChem SID: 164239704
• PubChem CID: 16395796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.230313
• LogD (pH = 7.4): 10.230313
• Log P: 10.230313
• Molar Refractivity: 153.0215 cm^3
• Polarizability: 60.39793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds