(11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 199542
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@@H]2[C@H](C1=O)C1N([C@@H]2C(=O)C)C=Cc2c1cccc2)OC
• InChI: InChI=1S/C24H22N2O5/c1-13(27)21-19-20(22-16-7-5-4-6-14(16)10-11-25(21)22)24(29)26(23(19)28)17-12-15(30-2)8-9-18(17)31-3/h4-12,19-22H,1-3H3/t19-,20+,21-,22?/m1/s1
• InChIKey: MYAGCLQIUTYAEN-NJDFBWEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164255452
• PubChem CID: 16399423

CALCULATED PROPERTIES

• Acid pKa: 12.710895
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9656774
• LogD (pH = 7.4): 2.17005
• Log P: 2.262947
• Molar Refractivity: 113.1125 cm^3
• Polarizability: 43.506813 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (2:1)
• Classification: Derivatives & analogs of Natural Compounds