(4R,8R,10R,14S)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 185949
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)Cc1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H37NO3/c1-18-7-6-12-26(2)16-22-23(24-27(18,26)31-24)21(25(29)30-22)17-28-13-10-20(11-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3/t18-,21?,22+,23+,24?,26+,27?/m0/s1
• InChIKey: PUQXXZQWBYBAOG-QQMOQPHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164241859
• PubChem CID: 16396422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3734314
• LogD (pH = 7.4): 2.6701205
• Log P: 4.75471
• Molar Refractivity: 120.7083 cm^3
• Polarizability: 48.267254 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds