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

• ChemBase ID: 186810
• Molecular Formular: C29H43NO3
• Molecular Mass: 453.65662
• Monoisotopic Mass: 453.32429424
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)CCN1CCCCC1)CC3)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC=C2C(=O)C)C)C1)C)CCN1CCCCC1
• InChI: InChI=1S/C29H43NO3/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/h7,9,22-23,25-26H,4-6,8,10-19H2,1-3H3/t22?,23?,25?,26?,28-,29+/m0/s1
• InChIKey: GFSADSWYLWESJW-YEEXSBOZSA-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]heptadeca-7,13-dien-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]heptadeca-7,13-dien-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164242720
• PubChem CID: 16396667

CALCULATED PROPERTIES

• Acid pKa: 19.657377
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7548366
• LogD (pH = 7.4): 3.424757
• Log P: 4.851749
• Molar Refractivity: 134.0545 cm^3
• Polarizability: 52.383003 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds