(2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate hydrochloride

• ChemBase ID: 190531
• Molecular Formular: C29H46ClNO3
• Molecular Mass: 492.13344
• Monoisotopic Mass: 491.31662202
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1=O)C)CC(OC(=O)CCN1CC(CCC1)(C)C)CC2)C.Cl
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2=O)C)C1)C)CCN1CCCC(C1)(C)C.Cl
• InChI: InChI=1S/C29H45NO3.ClH/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28;/h6,21-24H,5,7-19H2,1-4H3;1H/t21?,22?,23?,24?,28-,29-;/m0./s1
• InChIKey: LTKOQPILWWVWQQ-JRGIBSDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[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: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[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: 164246441
• PubChem CID: 52993696

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.335876
• LogD (pH = 7.4): 3.94022
• Log P: 5.5246816
• Molar Refractivity: 132.9505 cm^3
• Polarizability: 52.622524 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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