(2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase ID: 204542
• Molecular Formular: C21H34O4
• Molecular Mass: 350.49226
• Monoisotopic Mass: 350.24570957
• SMILES: [C@]12(C3[C@H](C4[C@@]([C@@H](OC(=O)C)CC4)(CC3)C)C[C@@H]([C@@H]1C[C@@H](CC2)O)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1C2CC[C@]2(C1CC[C@@H]2OC(=O)C)C)C
• InChI: InChI=1S/C21H34O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15?,16?,17+,18+,19+,20-,21+/m1/s1
• InChIKey: HPRROXHWAYOSLI-ZYMAFRJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC Traditional name: (2R,5R,7R,8S,10R,14S,15S)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

Database IDs

• PubChem SID: 164260452
• PubChem CID: 16401160

CALCULATED PROPERTIES

• Acid pKa: 14.751587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3361175
• LogD (pH = 7.4): 2.3361175
• Log P: 2.3361175
• Molar Refractivity: 95.3752 cm^3
• Polarizability: 38.50292 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds