(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-(piperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 186441
• Molecular Formular: C27H42ClNO3
• Molecular Mass: 464.08028
• Monoisotopic Mass: 463.28532189
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCN1CCCCC1)C)C.Cl
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCN1CCCCC1.Cl
• InChI: InChI=1S/C27H41NO3.ClH/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28;/h18,21-24H,3-17H2,1-2H3;1H/t21?,22?,23?,24?,26-,27-;/m0./s1
• InChIKey: UCNJPDWFOCLMSH-IKMRMLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-(piperidin-1-yl)propanoate hydrochloride
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-(piperidin-1-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164242351
• PubChem CID: 52993462

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6885136
• LogD (pH = 7.4): 3.3584342
• Log P: 4.785426
• Molar Refractivity: 123.8517 cm^3
• Polarizability: 48.936497 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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