(1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl nonadecanoate

• ChemBase ID: 209611
• Molecular Formular: C46H82Br2O2
• Molecular Mass: 826.95008
• Monoisotopic Mass: 824.46815586
• SMILES: [C@@]12(C(C(C[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)Br)(C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC)CC2)Br)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1)(Br)C(Br)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2CCCCCCCC)C)C
• InChI: InChI=1S/C46H82Br2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-43(49)50-38-31-34-45(4)41-32-33-44(3)37(27-25-23-12-10-8-6-2)29-30-40(44)39(41)35-42(47)46(45,48)36-38/h37-42H,5-36H2,1-4H3/t37-,38-,39-,40-,41-,42?,44+,45+,46?/m0/s1
• InChIKey: ZKUCDSCKSARUCE-RJQRBDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nonadecanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15R)-7,8-dibromo-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl nonadecanoate

Database IDs

• PubChem SID: 164265521
• PubChem CID: 16402866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 16.861504
• LogD (pH = 7.4): 16.861504
• Log P: 16.861504
• Molar Refractivity: 222.1807 cm^3
• Polarizability: 88.426056 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds