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

• ChemBase ID: 189752
• Molecular Formular: C35H37FN2O5
• Molecular Mass: 584.6770832
• Monoisotopic Mass: 584.26865051
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(F)cc2)[C@@H](N(Cc2c(O)cccc2)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccc(cc2)F)N(Cc2ccccc2O)C)cc(c1OC)OC
• InChI: InChI=1S/C35H37FN2O5/c1-38(21-24-7-5-6-8-30(24)39)29-16-11-23-19-32(41-2)34(42-3)35(43-4)33(23)26-14-15-28(31(40)20-27(26)29)37-18-17-22-9-12-25(36)13-10-22/h5-10,12-15,19-20,29,39H,11,16-18,21H2,1-4H3,(H,37,40)/t29-/m0/s1
• InChIKey: FWQHBCFALBURAG-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245662
• PubChem CID: 6348332

CALCULATED PROPERTIES

• Acid pKa: 9.4778
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5462623
• LogD (pH = 7.4): 4.1419673
• Log P: 4.8673787
• Molar Refractivity: 169.8595 cm^3
• Polarizability: 63.576344 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Rare Derivatives of Natural Compounds