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

• ChemBase ID: 181930
• Molecular Formular: C26H36O3
• Molecular Mass: 396.56224
• Monoisotopic Mass: 396.26644501
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1OC(=O)c1ccccc1)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C26H36O3/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/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19?,20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: DIYGODQITXZLQE-LNSPLOPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237840
• PubChem CID: 16395322

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6990566
• LogD (pH = 7.4): 5.6990566
• Log P: 5.6990566
• Molar Refractivity: 114.4532 cm^3
• Polarizability: 45.604618 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