2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl benzoate

• ChemBase ID: 208773
• Molecular Formular: C28H34O4
• Molecular Mass: 434.56716
• Monoisotopic Mass: 434.24570957
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)c1ccccc1)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H34O4/c1-27-14-12-20(29)16-19(27)8-9-21-22-10-11-24(28(22,2)15-13-23(21)27)25(30)17-32-26(31)18-6-4-3-5-7-18/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24+,27-,28-/m0/s1
• InChIKey: RSZHYTMCURJIHZ-FTIQDDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl benzoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl benzoate

Database IDs

• PubChem SID: 164264683
• PubChem CID: 15674031

CALCULATED PROPERTIES

• Acid pKa: 17.173077
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8266563
• LogD (pH = 7.4): 5.8266563
• Log P: 5.8266563
• Molar Refractivity: 124.2295 cm^3
• Polarizability: 48.567814 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds