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

• ChemBase ID: 119210
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12c(cc(=O)c(cc2)OC)[C@@H](N(Cc2c(O)cccc2)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)N(Cc1ccccc1O)C
• InChI: InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/t21-/m0/s1
• InChIKey: SOFSXTKPGSIDCI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-{[(2-hydroxyphenyl)methyl](methyl)amino}-3,4,5,14-tetramethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-10-{[(2-hydroxyphenyl)methyl](methyl)amino}-3,4,5,14-tetramethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• Synonyms: (S)-7-((2-hydroxybenzyl)(methyl)amino)-1,2,3,10-tetramethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one

Database IDs

• PubChem SID: 162107519
• PubChem CID: 330188

CALCULATED PROPERTIES

• Acid pKa: 8.245992
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7199521
• LogD (pH = 7.4): 2.30381
• Log P: 3.0290346
• Molar Refractivity: 138.5946 cm^3
• Polarizability: 52.123505 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds