(10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 185778
• Molecular Formular: C27H29FN2O4
• Molecular Mass: 464.5285632
• Monoisotopic Mass: 464.21113564
• SMILES: c12c(cc(=O)c(cc2)NCc2ccc(F)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1ccc(cc1)F)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C27H29FN2O4/c1-29-21-11-7-17-13-24(32-2)26(33-3)27(34-4)25(17)19-10-12-22(23(31)14-20(19)21)30-15-16-5-8-18(28)9-6-16/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3,(H,30,31)/t21-/m0/s1
• InChIKey: HLFKXTSKJNTLAE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164241688
• PubChem CID: 6353504

CALCULATED PROPERTIES

• Acid pKa: 17.079493
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4277195
• LogD (pH = 7.4): 1.3736882
• Log P: 3.6254694
• Molar Refractivity: 133.2163 cm^3
• Polarizability: 49.77572 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds