(2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 187445
• Molecular Formular: C29H45NO3
• Molecular Mass: 455.6725
• Monoisotopic Mass: 455.33994431
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCN4CCCCC4)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)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/h9,21-23,25-26H,4-8,10-19H2,1-3H3/t21-,22?,23?,25?,26?,28-,29+/m0/s1
• InChIKey: PCQOCZFRNWALDD-HQCLFUQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (2S,7S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164243355
• PubChem CID: 16396824

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.160416
• LogD (pH = 7.4): 3.8303366
• Log P: 5.2573285
• Molar Refractivity: 133.2045 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