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

• ChemBase ID: 198992
• Molecular Formular: C22H16N2O5
• Molecular Mass: 388.37284
• Monoisotopic Mass: 388.10592162
• SMILES: [C@@H]12[C@@H](C(=O)NC1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccc3c(c1)OCO3)N1C2c2ccccc2C=C1
• InChI: InChI=1S/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27)/t16-,17+,18?,19-/m0/s1
• InChIKey: JAQYPYBTODPTBD-SWDXFRIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-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-(2H-1,3-benzodioxole-5-carbonyl)-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: 164254902
• PubChem CID: 16399308

CALCULATED PROPERTIES

• Acid pKa: 9.783562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.65280616
• LogD (pH = 7.4): 1.6844704
• Log P: 1.7445022
• Molar Refractivity: 101.5447 cm^3
• Polarizability: 39.109486 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds