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

• ChemBase ID: 190957
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)C)cccc3
• InChI: InChI=1S/C23H18N2O5/c1-12(26)21-20-19(16-8-6-13-4-2-3-5-15(13)25(16)21)22(27)24(23(20)28)14-7-9-17-18(10-14)30-11-29-17/h2-10,16,19-21H,11H2,1H3/t16-,19-,20-,21-/m1/s1
• InChIKey: BFUISPMRVRNHCS-QYRPDUKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-16-acetyl-13-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164246867
• PubChem CID: 7069471

CALCULATED PROPERTIES

• Acid pKa: 12.779281
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5947456
• LogD (pH = 7.4): 2.5947437
• Log P: 2.5947456
• Molar Refractivity: 107.3094 cm^3
• Polarizability: 40.95567 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds