(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 187444
• Molecular Formular: C29H45NO3
• Molecular Mass: 455.6725
• Monoisotopic Mass: 455.33994431
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCCCC3)CC4)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(=O)C)C)C1)C)CCN1CCCCC1
• InChI: InChI=1S/C29H45NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h7,22-26H,4-6,8-19H2,1-3H3/t22?,23?,24?,25?,26?,28-,29+/m0/s1
• InChIKey: CYXPZJSOSYXEMC-OBAIOGGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164243354
• PubChem CID: 16396823

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9044487
• LogD (pH = 7.4): 3.5743694
• Log P: 5.0013614
• Molar Refractivity: 133.1786 cm^3
• Polarizability: 52.622524 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds