(2R,5S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl heptanoate

• ChemBase ID: 183831
• Molecular Formular: C34H58Br2O2
• Molecular Mass: 658.63112
• Monoisotopic Mass: 656.2803551
• SMILES: [C@@]12(C(C(CC3C1CC[C@]1(C3CCC1CCCCCCCC)C)Br)(C[C@@H](OC(=O)CCCCCC)CC2)Br)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC(C2([C@]1(C)CC[C@@H](C2)OC(=O)CCCCCC)Br)Br
• InChI: InChI=1S/C34H58Br2O2/c1-5-7-9-11-12-13-15-25-17-18-28-27-23-30(35)34(36)24-26(38-31(37)16-14-10-8-6-2)19-22-33(34,4)29(27)20-21-32(25,28)3/h25-30H,5-24H2,1-4H3/t25?,26-,27?,28?,29?,30?,32+,33+,34?/m0/s1
• InChIKey: PZBUHTHCCFTXDY-DMZPXNFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl heptanoate
• IUPAC Traditional name: (2R,5S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl heptanoate

Database IDs

• PubChem SID: 164239741
• PubChem CID: 16395807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.52668
• LogD (pH = 7.4): 11.52668
• Log P: 11.52668
• Molar Refractivity: 166.9687 cm^3
• Polarizability: 66.40505 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds