(1S,8R,16R)-4,5,8,16-tetramethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaene

• ChemBase ID: 304899
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c(cc2c(c1)[C@H](CN1[C@@]32C[C@H](C=CC3=CC1)OC)OC)OC)OC
• Canonical SMILES: CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)OC)OC
• InChI: InChI=1S/C20H25NO4/c1-22-14-6-5-13-7-8-21-12-19(25-4)15-9-17(23-2)18(24-3)10-16(15)20(13,21)11-14/h5-7,9-10,14,19H,8,11-12H2,1-4H3/t14-,19-,20-/m0/s1
• InChIKey: IUMRZRWBQPPMSS-GKCIPKSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R,16R)-4,5,8,16-tetramethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2,4,6,12,14-pentaene
• IUPAC Traditional name: (1S,8R,16R)-4,5,8,16-tetramethoxy-10-azatetracyclo[8.7.0.0^1,^1^3.0^2,^7]heptadeca-2,4,6,12,14-pentaene
• Synonyms: 11-Methoxyerysotrine; Erythristemine

Database IDs

• CAS Number: 28619-41-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1820235
• LogD (pH = 7.4): 0.5454504
• Log P: 1.7836796
• Molar Refractivity: 98.3979 cm^3
• Polarizability: 37.692764 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder