(1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

• ChemBase ID: 201098
• Molecular Formular: C24H34Br2O3
• Molecular Mass: 530.33296
• Monoisotopic Mass: 528.08746895
• SMILES: C1(C(C1)(Br)Br)(C(=O)O[C@H]1C[C@H]2[C@@]([C@@H]3C([C@H]4[C@@](C(=O)CC4)(CC3)C)CC2)(CC1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C1(C)CC1(Br)Br
• InChI: InChI=1S/C24H34Br2O3/c1-21-10-8-15(29-20(28)23(3)13-24(23,25)26)12-14(21)4-5-16-17-6-7-19(27)22(17,2)11-9-18(16)21/h14-18H,4-13H2,1-3H3/t14-,15+,16?,17-,18-,21-,22-,23?/m0/s1
• InChIKey: ZLSUZURMMGFJMH-QZKDGGBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate
• IUPAC Traditional name: (1S,2S,5R,7S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

Database IDs

• PubChem SID: 164257008
• PubChem CID: 16399781

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.177642
• LogD (pH = 7.4): 6.177642
• Log P: 6.177642
• Molar Refractivity: 120.6622 cm^3
• Polarizability: 47.595047 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds