(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl benzoate

• ChemBase ID: 182171
• Molecular Formular: C26H32O3
• Molecular Mass: 392.53048
• Monoisotopic Mass: 392.23514488
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)c1ccccc1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: RZJSCADWIWNGKI-RVLDYFFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl benzoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl benzoate

Database IDs

• PubChem SID: 164238081
• PubChem CID: 16395376

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.860723
• LogD (pH = 7.4): 5.860723
• Log P: 5.860723
• Molar Refractivity: 114.2518 cm^3
• Polarizability: 44.81705 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