4-acetylphenyl (10S,11R,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

• ChemBase ID: 192116
• Molecular Formular: C31H24N2O7
• Molecular Mass: 536.53146
• Monoisotopic Mass: 536.15835112
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Oc1ccc(C(=O)C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1N2[C@H]([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C=Cc1c2cccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C31H24N2O7/c1-17(34)18-6-10-21(11-7-18)40-31(37)28-27-26(23-12-8-19-4-2-3-5-22(19)33(23)28)29(35)32(30(27)36)20-9-13-24-25(16-20)39-15-14-38-24/h2-13,16,23,26-28H,14-15H2,1H3/t23-,26-,27-,28+/m0/s1
• InChIKey: NBDQXFCQFCHTCC-QWMXJGQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylphenyl (10S,11R,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
• IUPAC Traditional name: 4-acetylphenyl (10S,11R,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

Database IDs

• PubChem SID: 164248026
• PubChem CID: 16397791

CALCULATED PROPERTIES

• Acid pKa: 12.056664
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.516519
• LogD (pH = 7.4): 3.5165098
• Log P: 3.5165193
• Molar Refractivity: 143.8983 cm^3
• Polarizability: 54.960514 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds