3,4-dibromophenyl (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl carbonate

• ChemBase ID: 209844
• Molecular Formular: C34H48Br2O3
• Molecular Mass: 664.55112
• Monoisotopic Mass: 662.1970194
• 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)Oc1cc(c(cc1)Br)Br)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)Oc1ccc(c(c1)Br)Br
• InChI: InChI=1S/C34H48Br2O3/c1-4-5-6-7-8-9-10-23-12-15-28-27-14-11-24-21-26(17-19-34(24,3)29(27)18-20-33(23,28)2)39-32(37)38-25-13-16-30(35)31(36)22-25/h11,13,16,22-23,26-29H,4-10,12,14-15,17-21H2,1-3H3/t23-,26-,27-,28-,29-,33+,34-/m0/s1
• InChIKey: ZHFOXALTEOYOCL-UJBXECBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromophenyl (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 carbonate
• IUPAC Traditional name: 3,4-dibromophenyl (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 carbonate

Database IDs

• PubChem SID: 164265754
• PubChem CID: 16402985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.683868
• LogD (pH = 7.4): 11.683868
• Log P: 11.683868
• Molar Refractivity: 166.5196 cm^3
• Polarizability: 65.59392 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds