14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(3,5-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 200127
• Molecular Formular: C32H52ClNO3
• Molecular Mass: 534.21318
• Monoisotopic Mass: 533.36357221
• SMILES: C12(C(C3C(C4(C(=CC3)CC(OC(=O)CCN3CC(CC(C3)C)C)CC4)C)CC2)CC(C1C(=O)C)C)C.Cl
• Canonical SMILES: CC1CN(CCC(=O)OC2CCC3(C(=CCC4C3CCC3(C4CC(C3C(=O)C)C)C)C2)C)CC(C1)C.Cl
• InChI: InChI=1S/C32H51NO3.ClH/c1-20-15-21(2)19-33(18-20)14-11-29(35)36-25-9-12-31(5)24(17-25)7-8-26-27(31)10-13-32(6)28(26)16-22(3)30(32)23(4)34;/h7,20-22,25-28,30H,8-19H2,1-6H3;1H
• InChIKey: RKIDQRSCZFSVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256037
• PubChem CID: 52993875

CALCULATED PROPERTIES

• Acid pKa: 19.369434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.655019
• LogD (pH = 7.4): 4.0006657
• Log P: 6.018326
• Molar Refractivity: 146.6704 cm^3
• Polarizability: 58.15333 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds