(2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 182676
• Molecular Formular: C25H36O5
• Molecular Mass: 416.55034
• Monoisotopic Mass: 416.25627425
• SMILES: [C@]12([C@@](CCC1[C@H]1C([C@@]3(C(=C[C@@H](OC(=O)C)CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H36O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h14,19-22H,6-13H2,1-5H3/t19-,20+,21?,22?,23-,24-,25-/m0/s1
• InChIKey: JNZLFQBVNULBKB-TUPGXVHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,5S,10R,14R,15S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164238586
• PubChem CID: 16395505

CALCULATED PROPERTIES

• Acid pKa: 17.82982
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8720915
• LogD (pH = 7.4): 3.8720915
• Log P: 3.8720915
• Molar Refractivity: 113.3057 cm^3
• Polarizability: 45.23017 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds