methyl 2-[(1S,11R,12R,16S)-11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

• ChemBase ID: 190933
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@H]2C(=O)C)C=Cc2c1cccc2
• InChI: InChI=1S/C24H20N2O5/c1-13(27)20-18-19(21-15-8-4-3-7-14(15)11-12-25(20)21)23(29)26(22(18)28)17-10-6-5-9-16(17)24(30)31-2/h3-12,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1
• InChIKey: TYYBNAHWBODADQ-IVAOSVALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1S,11R,12R,16S)-11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate
• IUPAC Traditional name: methyl 2-[(1S,11R,12R,16S)-11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

Database IDs

• PubChem SID: 164246843
• PubChem CID: 16397601

CALCULATED PROPERTIES

• Acid pKa: 12.726108
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2881516
• LogD (pH = 7.4): 2.4896133
• Log P: 2.5817666
• Molar Refractivity: 112.2114 cm^3
• Polarizability: 42.896626 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds