(12bS)-4,10,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-3-ol

• ChemBase ID: 304703
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(cc2c(c1)CCN1[C@H]2Cc2c(C1)c(c(cc2)O)OC)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)OC)O
• InChI: InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
• InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12bS)-4,10,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-3-ol
• IUPAC Traditional name: (12bS)-4,10,11-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-3-ol
• Synonyms: Corydalmine

Database IDs

• CAS Number: 30413-84-4

CALCULATED PROPERTIES

• Acid pKa: 10.113218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8030944
• LogD (pH = 7.4): 2.998075
• Log P: 3.0020807
• Molar Refractivity: 96.8732 cm^3
• Polarizability: 37.192818 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0