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

• ChemBase ID: 201901
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2C(=O)C)C)C1)C
• InChI: InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18?,19?,20-,21+/m0/s1
• InChIKey: ORNBQBCIOKFOEO-OUVMSXHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257811
• PubChem CID: 6540512

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5813584
• LogD (pH = 7.4): 3.5813584
• Log P: 3.5813584
• Molar Refractivity: 93.7567 cm^3
• Polarizability: 36.94731 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