(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one

• ChemBase ID: 304130
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(c2c(cc1)C[C@H]1C3=CC(=O)C(=C[C@@]23CCN1C)OC)O)OC
• Canonical SMILES: COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1
• InChIKey: GVTRUVGBZQJVTF-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,10,13-pentaen-12-one
• IUPAC Traditional name: (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,10,13-pentaen-12-one
• Synonyms: Sinoacutine

Database IDs

• CAS Number: 4090-18-0

CALCULATED PROPERTIES

• Acid pKa: 9.732355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2675243
• LogD (pH = 7.4): 1.3279188
• Log P: 1.635104
• Molar Refractivity: 93.7471 cm^3
• Polarizability: 35.093735 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0