(1R,11R,12S,16R)-11-benzoyl-14-(2H-1,3-benzodioxol-5-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 191064
• Molecular Formular: C28H20N2O5
• Molecular Mass: 464.4688
• Monoisotopic Mass: 464.13722175
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2c2c(C=C1)cccc2)C(=O)c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C(=O)N(C(=O)[C@H]2[C@H]2N1C=Cc1c2cccc1)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C28H20N2O5/c31-26(17-7-2-1-3-8-17)25-23-22(24-19-9-5-4-6-16(19)12-13-29(24)25)27(32)30(28(23)33)18-10-11-20-21(14-18)35-15-34-20/h1-14,22-25H,15H2/t22-,23+,24+,25-/m1/s1
• InChIKey: LHOMYQFYTVMLFV-WSOYEBOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11R,12S,16R)-11-benzoyl-14-(2H-1,3-benzodioxol-5-yl)-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: (1R,11R,12S,16R)-11-benzoyl-14-(2H-1,3-benzodioxol-5-yl)-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: 164246974
• PubChem CID: 16397617

CALCULATED PROPERTIES

• Acid pKa: 12.029814
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.213099
• LogD (pH = 7.4): 3.5069263
• Log P: 3.6261365
• Molar Refractivity: 126.219 cm^3
• Polarizability: 48.6531 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds