(1S,2S,4R,5R,10R,11S,15S)-2,4,15-trimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl benzoate

• ChemBase ID: 209879
• Molecular Formular: C27H36O3
• Molecular Mass: 408.57294
• Monoisotopic Mass: 408.26644501
• SMILES: [C@@]12([C@@H]3[C@H]([C@H]4[C@@](C(=O)CC4)(CC3)C)CCC2C[C@@H](OC(=O)c2ccccc2)[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1C[C@@]2(C)C(C[C@H]1OC(=O)c1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3/t17-,19?,20+,21+,22+,23-,26+,27+/m1/s1
• InChIKey: FODHMRRHZAVFBM-YWEGPCOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,5R,10R,11S,15S)-2,4,15-trimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate
• IUPAC Traditional name: (1S,2S,4R,5R,10R,11S,15S)-2,4,15-trimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate

Database IDs

• PubChem SID: 164265789
• PubChem CID: 16403005

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6275573
• LogD (pH = 7.4): 6.6275573
• Log P: 6.6275573
• Molar Refractivity: 118.1025 cm^3
• Polarizability: 46.899956 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