(10R,11S,15R,16S)-16-acetyl-13-(2,4-dimethoxyphenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-12,14-dione

• ChemBase ID: 191635
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1ccc(c2)OC)C(=O)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)C)c2ccc(cc2C=C1)OC
• InChI: InChI=1S/C25H24N2O6/c1-13(28)23-22-21(19-8-5-14-11-15(31-2)6-9-17(14)26(19)23)24(29)27(25(22)30)18-10-7-16(32-3)12-20(18)33-4/h5-12,19,21-23H,1-4H3/t19-,21-,22-,23-/m1/s1
• InChIKey: NPGISMYLIOWKBB-JMJGKCIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-16-acetyl-13-(2,4-dimethoxyphenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-12,14-dione
• IUPAC Traditional name: (10R,11S,15R,16S)-16-acetyl-13-(2,4-dimethoxyphenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-12,14-dione

Database IDs

• PubChem SID: 164247545
• PubChem CID: 16397698

CALCULATED PROPERTIES

• Acid pKa: 12.744807
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4984984
• LogD (pH = 7.4): 2.4984965
• Log P: 2.4984984
• Molar Refractivity: 120.9321 cm^3
• Polarizability: 46.04957 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds