(1R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 219136
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CC(CCC3)(C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCCC(C1)(C)C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C22H35NO3/c1-14-6-7-17-15(12-23-11-5-9-20(2,3)13-23)18(24)25-22(17)16(14)8-10-21(4)19(22)26-21/h14-17,19H,5-13H2,1-4H3/t14-,15?,16+,17+,19-,21-,22-/m1/s1
• InChIKey: ZOZKVDKCXFLHAQ-AGSBANAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164275046
• PubChem CID: 16409055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37200412
• LogD (pH = 7.4): 1.7374785
• Log P: 3.7271726
• Molar Refractivity: 100.4413 cm^3
• Polarizability: 40.587906 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds