(1S,2R,5S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 209391
• Molecular Formular: C31H50ClNO3
• Molecular Mass: 520.1866
• Monoisotopic Mass: 519.34792215
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CC(CCC3)(C)C)CC4)C)CC2)CCC1C(=O)C)C.Cl
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2C(=O)C)C)C1)C)CCN1CCCC(C1)(C)C.Cl
• InChI: InChI=1S/C31H49NO3.ClH/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32;/h7,23-27H,6,8-20H2,1-5H3;1H/t23-,24-,25?,26-,27-,30-,31+;/m0./s1
• InChIKey: NQCNTEZXOXZQHI-QOPDSXSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate hydrochloride
• IUPAC Traditional name: (1S,2R,5S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164265301
• PubChem CID: 52994076

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5555296
• LogD (pH = 7.4): 4.1598735
• Log P: 5.7443347
• Molar Refractivity: 142.0483 cm^3
• Polarizability: 56.30952 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