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

• ChemBase ID: 181031
• Molecular Formular: C30H49BrOS
• Molecular Mass: 537.67846
• Monoisotopic Mass: 536.26874919
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](SC(=O)C(Br)C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)C(Br)C
• InChI: InChI=1S/C30H49BrOS/c1-5-6-7-8-9-10-11-22-13-15-26-25-14-12-23-20-24(33-28(32)21(2)31)16-18-30(23,4)27(25)17-19-29(22,26)3/h12,21-22,24-27H,5-11,13-20H2,1-4H3/t21?,22?,24-,25?,26?,27?,29+,30-/m0/s1
• InChIKey: CZPMLPQARRFNQN-XYPGNASESA-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}propan-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}propan-1-one

Database IDs

• PubChem SID: 164236941
• PubChem CID: 16395109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.70779
• LogD (pH = 7.4): 9.70779
• Log P: 9.70779
• Molar Refractivity: 148.4975 cm^3
• Polarizability: 58.55752 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds