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

• ChemBase ID: 195211
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@@]123C(=CC(=O)C(=C2)OC)[C@@H](N(CC3)C)Cc2c1c(c(cc2)O)OC
• Canonical SMILES: COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(OC)c(cc1)O)C
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(23-2)15(22)9-12(19)13(20)8-11-4-5-14(21)18(24-3)17(11)19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-,19+/m0/s1
• InChIKey: HXXOHXYFRUBUFP-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-4-hydroxy-3,13-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)-4-hydroxy-3,13-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

Database IDs

• PubChem SID: 164251121
• PubChem CID: 5488617

CALCULATED PROPERTIES

• Acid pKa: 10.115928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26731464
• LogD (pH = 7.4): 1.3291974
• Log P: 1.635104
• Molar Refractivity: 93.7471 cm^3
• Polarizability: 35.09373 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds