(2S,5R,7S,10R,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

• ChemBase ID: 204577
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)CC2)CC[C@@]1(O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16?,17?,18-,19-,20-/m0/s1
• InChIKey: QGKQXZFZOIQFBI-CUAGNCEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10R,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• IUPAC Traditional name: (2S,5R,7S,10R,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol

Database IDs

• PubChem SID: 164260487
• PubChem CID: 16401169

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.484333
• LogD (pH = 7.4): 3.4843335
• Log P: 3.4843335
• Molar Refractivity: 89.2694 cm^3
• Polarizability: 35.891087 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds