(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl benzoate

• ChemBase ID: 185046
• Molecular Formular: C26H34O3
• Molecular Mass: 394.54636
• Monoisotopic Mass: 394.25079495
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1OC(=O)c1ccccc1)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2OC(=O)c2ccccc2)C)C1)C
• InChI: InChI=1S/C26H34O3/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/h3-8,19-23,27H,9-16H2,1-2H3/t19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: BGSWILYBWIQYKQ-MTDHOPOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate
• IUPAC Traditional name: (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate

Database IDs

• PubChem SID: 164240956
• PubChem CID: 16396165

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.293477
• LogD (pH = 7.4): 5.293477
• Log P: 5.293477
• Molar Refractivity: 115.3032 cm^3
• Polarizability: 45.3654 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds