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

• ChemBase ID: 195905
• Molecular Formular: C30H48ClNO3
• Molecular Mass: 506.16002
• Monoisotopic Mass: 505.33227208
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCCCC3)CC4)C)CC2)C[C@H](C1C(=O)C)C)C.Cl
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)C)C)C1)C)CCN1CCCCC1.Cl
• InChI: InChI=1S/C30H47NO3.ClH/c1-20-18-26-24-9-8-22-19-23(34-27(33)12-17-31-15-6-5-7-16-31)10-13-29(22,3)25(24)11-14-30(26,4)28(20)21(2)32;/h8,20,23-26,28H,5-7,9-19H2,1-4H3;1H/t20-,23?,24?,25?,26?,28?,29+,30+;/m1./s1
• InChIKey: AXMJNRNRUXRVFC-ZMXWYVJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251815
• PubChem CID: 52993823

CALCULATED PROPERTIES

• Acid pKa: 19.369434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.191468
• LogD (pH = 7.4): 3.8613884
• Log P: 5.28838
• Molar Refractivity: 137.7272 cm^3
• Polarizability: 54.465916 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