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

• ChemBase ID: 191970
• Molecular Formular: C29H24N2O5
• Molecular Mass: 480.51126
• Monoisotopic Mass: 480.16852188
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)c1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)c1ccccc1)OC
• InChI: InChI=1S/C29H24N2O5/c1-35-19-13-15-23(36-2)22(16-19)31-28(33)24-21-14-12-17-8-6-7-11-20(17)30(21)26(25(24)29(31)34)27(32)18-9-4-3-5-10-18/h3-16,21,24-26H,1-2H3/t21-,24-,25-,26+/m1/s1
• InChIKey: VCSKXKIUBQXGFV-MYCYEZBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-16-benzoyl-13-(2,5-dimethoxyphenyl)-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-benzoyl-13-(2,5-dimethoxyphenyl)-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: 164247880
• PubChem CID: 16397768

CALCULATED PROPERTIES

• Acid pKa: 11.876453
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.080783
• LogD (pH = 7.4): 4.0807686
• Log P: 4.0807834
• Molar Refractivity: 134.7349 cm^3
• Polarizability: 51.229107 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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