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

• ChemBase ID: 213091
• Molecular Formular: C23H30FNO3
• Molecular Mass: 387.4876032
• Monoisotopic Mass: 387.22097205
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccc(cc1)F)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H30FNO3/c1-14-4-3-10-22(2)12-18-19(20-23(14,22)28-20)17(21(26)27-18)13-25-11-9-15-5-7-16(24)8-6-15/h5-8,14,17-20,25H,3-4,9-13H2,1-2H3/t14-,17?,18+,19+,20?,22+,23?/m0/s1
• InChIKey: DPJQDKPYAYDAMH-OMZHIIQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269001
• PubChem CID: 16404848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62166095
• LogD (pH = 7.4): 1.6124651
• Log P: 3.8117409
• Molar Refractivity: 103.611 cm^3
• Polarizability: 41.291706 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds