(1R,3S,4R,8R,10R,14S)-5-({[(4-fluorophenyl)methyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 188317
• Molecular Formular: C22H28FNO3
• Molecular Mass: 373.4610232
• Monoisotopic Mass: 373.20532198
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc(cc1)F)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C22H28FNO3/c1-13-4-3-9-21(2)10-17-18(19-22(13,21)27-19)16(20(25)26-17)12-24-11-14-5-7-15(23)8-6-14/h5-8,13,16-19,24H,3-4,9-12H2,1-2H3/t13-,16?,17+,18+,19-,21+,22-/m0/s1
• InChIKey: LXVOWNYHSOFXRJ-SLQCHDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[(4-fluorophenyl)methyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-({[(4-fluorophenyl)methyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164244227
• PubChem CID: 16397047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43893024
• LogD (pH = 7.4): 1.8269647
• Log P: 3.5230796
• Molar Refractivity: 98.856 cm^3
• Polarizability: 39.52759 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds