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

• ChemBase ID: 189959
• Molecular Formular: C31H50ClNO3
• Molecular Mass: 520.1866
• Monoisotopic Mass: 519.34792215
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@H](CC(OC(=O)CCN4CC(CCC4)(C)C)CC3)CC1)C)CC2)C(=O)C)C.Cl
• Canonical SMILES: O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)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;/h9,22-24,26-27H,6-8,10-20H2,1-5H3;1H/t22-,23?,24?,26?,27?,30-,31+;/m0./s1
• InChIKey: PBKRTZDPQYKJLN-INTFNBRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245869
• PubChem CID: 52993671

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8114967
• LogD (pH = 7.4): 4.4158406
• Log P: 6.0003023
• Molar Refractivity: 142.0742 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