1-[(2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]ethan-1-one

• ChemBase ID: 206795
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: [C@]12(C(=CCC1[C@H]1C([C@@]3(C(=CC1)C[C@@H](CC3)O)C)CC2)C(=O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC=C2C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16+,18?,19?,20+,21-/m1/s1
• InChIKey: YLFRRPUBVUAHSR-HSGQLTIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,5R,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethanone

Database IDs

• PubChem SID: 164262705
• PubChem CID: 16401697

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4317462
• LogD (pH = 7.4): 3.4317462
• Log P: 3.4317462
• Molar Refractivity: 94.6326 cm^3
• Polarizability: 36.70867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds