(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-bromo-2-methylpropanoate

• ChemBase ID: 210555
• Molecular Formular: C31H51BrO2
• Molecular Mass: 535.63944
• Monoisotopic Mass: 534.30724287
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)C(Br)(C)C)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(Br)(C)C
• InChI: InChI=1S/C31H51BrO2/c1-6-7-8-9-10-11-12-22-14-16-26-25-15-13-23-21-24(34-28(33)29(2,3)32)17-19-31(23,5)27(25)18-20-30(22,26)4/h13,22,24-27H,6-12,14-21H2,1-5H3/t22-,24-,25-,26-,27-,30+,31-/m0/s1
• InChIKey: LUWMKIRDWVRJIY-WFRCDSPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-bromo-2-methylpropanoate

Database IDs

• PubChem SID: 164266465
• PubChem CID: 16403353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.593483
• LogD (pH = 7.4): 9.593483
• Log P: 9.593483
• Molar Refractivity: 146.8167 cm^3
• Polarizability: 57.99478 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds